Pub Date : 2025-03-01DOI: 10.1016/j.chemphys.2025.112665
Shilan Aziz Mohammed , Nzar Rauf Abdullah
<div><div>We employ density functional theory to examine the structural, stability, electronic, magnetic, thermal, and optical properties of two atomic configurations of lithium peroxide with hexagonal lattice and decorated hexagonal lattice identifying as Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-1 and Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2, respectively, within the <span><math><mrow><mi>P</mi><msub><mrow><mn>6</mn></mrow><mrow><mn>3</mn></mrow></msub><mo>/</mo><mi>m</mi><mi>m</mi><mi>c</mi></mrow></math></span> space group. Although part of the same crystallographic group, these two atomic configurations give rise to diverse physical properties. Examining the phonon band structure indicates that Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-1 is dynamically unstable, whereas Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 exhibits dynamic stability. The calculations of formation energy and ab-initio molecular dynamics simulations validate the energetic and thermal stability, respectively. Electronic structure computations using both GGA/PBE and HSE06 functional reveal that both structures are semiconductors, with Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 displaying a broader band gap than Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-1 due to less symmetry of Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2, and neither configuration exhibits magnetic ordering. Optical analyses indicate that both structures exhibit transparency in the visible spectrum with minimal optical conductivity. However, Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 shows enhanced refractive indices and reflectivity in the ultraviolet range. Heat capacity trends indicate similar thermal characteristics, with Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 demonstrating somewhat improved heat absorption at higher temperatures. The findings underscore the promise of both configurations, especially Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></
{"title":"DFT and AIMD study of 2D Li2O2: Stability, electronic, magnetic, thermal, and optical properties","authors":"Shilan Aziz Mohammed , Nzar Rauf Abdullah","doi":"10.1016/j.chemphys.2025.112665","DOIUrl":"10.1016/j.chemphys.2025.112665","url":null,"abstract":"<div><div>We employ density functional theory to examine the structural, stability, electronic, magnetic, thermal, and optical properties of two atomic configurations of lithium peroxide with hexagonal lattice and decorated hexagonal lattice identifying as Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-1 and Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2, respectively, within the <span><math><mrow><mi>P</mi><msub><mrow><mn>6</mn></mrow><mrow><mn>3</mn></mrow></msub><mo>/</mo><mi>m</mi><mi>m</mi><mi>c</mi></mrow></math></span> space group. Although part of the same crystallographic group, these two atomic configurations give rise to diverse physical properties. Examining the phonon band structure indicates that Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-1 is dynamically unstable, whereas Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 exhibits dynamic stability. The calculations of formation energy and ab-initio molecular dynamics simulations validate the energetic and thermal stability, respectively. Electronic structure computations using both GGA/PBE and HSE06 functional reveal that both structures are semiconductors, with Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 displaying a broader band gap than Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-1 due to less symmetry of Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2, and neither configuration exhibits magnetic ordering. Optical analyses indicate that both structures exhibit transparency in the visible spectrum with minimal optical conductivity. However, Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 shows enhanced refractive indices and reflectivity in the ultraviolet range. Heat capacity trends indicate similar thermal characteristics, with Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-2 demonstrating somewhat improved heat absorption at higher temperatures. The findings underscore the promise of both configurations, especially Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112665"},"PeriodicalIF":2.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-26DOI: 10.1016/j.chemphys.2025.112660
Nguyen T. Hiep , Vo Q. Nha , Le D. Hieu , Bui D. Hoi , Nguyen P.Q. Anh , Huynh V. Phuc , Cuong Q. Nguyen , Nguyen N. Hieu
<div><div>This study attempts to construct two-dimensional (2D) Janus Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te (<span><math><mrow><mi>X</mi><mo>=</mo></mrow></math></span> S and Se) monolayers from the original Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeTe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> based on first-principles predictions for new magnetic materials. The optimized Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeTe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSTe, and Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSeTe configurations show hexagonal structures with honeycomb lattices from Co and Te atoms. Then their stabilities are investigated to evaluate the feasibility of synthesizing the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te materials by experiments. From the phonon dispersion spectra, all three monolayers expose eighteen positive phonon modes without any imaginary frequency. This implies that the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te structures are dynamically stable. Only small total energy fluctuations and no structure fracture/reconstruction are observed after the <em>ab initio</em> molecular dynamics tests, revealing the high thermal stability of the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te systems. Besides, the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te monolayers have high negative <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>coh</mi></mrow></msub></math></span> of about <span><math><mrow><mo>−</mo><mn>5</mn></mrow></math></span> eV/atom and the <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>11</mn></mrow></msub></math></span>, <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>, and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>66</mn></mrow></msub></math></span> elastic constants obey the condition of Born and Huang for mechanical stability. According to the Poisson’s ratio and Young’s modulus polar diagrams, the isotropic elastic properties are found in all three Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeTe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSTe, and Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSeTe monolayers. The obtained evidence indicates the good stabilities of t
{"title":"Novel Janus Co3GeXTe (X= S, Se) monolayers with high structural stability: First-principles predictions","authors":"Nguyen T. Hiep , Vo Q. Nha , Le D. Hieu , Bui D. Hoi , Nguyen P.Q. Anh , Huynh V. Phuc , Cuong Q. Nguyen , Nguyen N. Hieu","doi":"10.1016/j.chemphys.2025.112660","DOIUrl":"10.1016/j.chemphys.2025.112660","url":null,"abstract":"<div><div>This study attempts to construct two-dimensional (2D) Janus Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te (<span><math><mrow><mi>X</mi><mo>=</mo></mrow></math></span> S and Se) monolayers from the original Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeTe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> based on first-principles predictions for new magnetic materials. The optimized Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeTe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSTe, and Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSeTe configurations show hexagonal structures with honeycomb lattices from Co and Te atoms. Then their stabilities are investigated to evaluate the feasibility of synthesizing the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te materials by experiments. From the phonon dispersion spectra, all three monolayers expose eighteen positive phonon modes without any imaginary frequency. This implies that the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te structures are dynamically stable. Only small total energy fluctuations and no structure fracture/reconstruction are observed after the <em>ab initio</em> molecular dynamics tests, revealing the high thermal stability of the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te systems. Besides, the Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Ge<span><math><mi>X</mi></math></span>Te monolayers have high negative <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>coh</mi></mrow></msub></math></span> of about <span><math><mrow><mo>−</mo><mn>5</mn></mrow></math></span> eV/atom and the <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>11</mn></mrow></msub></math></span>, <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>, and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>66</mn></mrow></msub></math></span> elastic constants obey the condition of Born and Huang for mechanical stability. According to the Poisson’s ratio and Young’s modulus polar diagrams, the isotropic elastic properties are found in all three Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeTe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSTe, and Co<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>GeSeTe monolayers. The obtained evidence indicates the good stabilities of t","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112660"},"PeriodicalIF":2.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519907","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-25DOI: 10.1016/j.chemphys.2025.112676
Noboru Watanabe, Masahiko Takahashi
This paper presents a theoretical investigation into the electron excitations of CFCl3 and CF2Cl2, whose photolysis results in the release of chlorine atoms, causing the destruction of stratospheric ozone. The generalized oscillator strengths (GOSs) of valence excitations are calculated at the equation-of-motion coupled-cluster singles and doubles level. The results for electron excitations from Cl 3p nonbonding orbitals (n3p) to the lowest-lying C-Cl antibonding orbital (σ⁎) show overall reasonable agreement with the available experimental data. Furthermore, the calculations demonstrate that excitations to the second lowest C-Cl antibonding orbital considerably contribute to the energy region of 8.5–9.5 eV. It is also shown that the C-Cl asymmetric stretching vibration exerts a notable influence on several valence excitations. Additionally, the effect of successive chlorination on the GOS profiles for a series of chlorofluoromethanes is examined to acquire a comprehensive understanding of n3p → σ⁎ transitions observed in a range of chlorofluorocarbons and hydrochlorofluorocarbons.
{"title":"Theoretical study of valence excitations in CFCl3 and CF2Cl2 on the basis of generalized oscillator strengths","authors":"Noboru Watanabe, Masahiko Takahashi","doi":"10.1016/j.chemphys.2025.112676","DOIUrl":"10.1016/j.chemphys.2025.112676","url":null,"abstract":"<div><div>This paper presents a theoretical investigation into the electron excitations of CFCl<sub>3</sub> and CF<sub>2</sub>Cl<sub>2</sub>, whose photolysis results in the release of chlorine atoms, causing the destruction of stratospheric ozone. The generalized oscillator strengths (GOSs) of valence excitations are calculated at the equation-of-motion coupled-cluster singles and doubles level. The results for electron excitations from Cl 3p nonbonding orbitals (n<sub>3p</sub>) to the lowest-lying C-Cl antibonding orbital (σ<sup>⁎</sup>) show overall reasonable agreement with the available experimental data. Furthermore, the calculations demonstrate that excitations to the second lowest C-Cl antibonding orbital considerably contribute to the energy region of 8.5–9.5 eV. It is also shown that the C-Cl asymmetric stretching vibration exerts a notable influence on several valence excitations. Additionally, the effect of successive chlorination on the GOS profiles for a series of chlorofluoromethanes is examined to acquire a comprehensive understanding of n<sub>3p</sub> → σ<sup>⁎</sup> transitions observed in a range of chlorofluorocarbons and hydrochlorofluorocarbons.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112676"},"PeriodicalIF":2.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-25DOI: 10.1016/j.chemphys.2025.112666
Fay Alyahya, Nuha Wazzan
This study designed 15 D-A´-π-A indoline-based dyes using four strategies: modifying the π-spacer form, introducing heteroatoms, extending π-conjugation, and altering π-spacer order relative to the WS-2 dye. Utilizing DFT and TD-DFT, we explored the geometrical, electronic, and optical properties of the dyes and their interactions with TiO2. Results showed a reduced energy gap, decreasing from 1.911 eV to a range of 1.295 eV–1.622 eV, and a redshifted absorption from 547.30 nm to 602.24 nm–739.31 nm. The introduction of a thiophene (Th) unit improved absorption, intramolecular charge transfer (ICT), and charge mobility. The D-A'-Th-π-A configuration enhanced energy gaps and non-linear optical (NLO) properties, while D-A´-π-Th-A had limitations. Notably, IND14 and IND05 exhibited promising energy gaps and NLO properties, suggesting their potential for increasing short-circuit photocurrent density, offering insights for optimizing D-A´-π-A dyes for efficient dye-sensitized solar cells (DSSCs).
{"title":"Systematic molecular engineering of π-spacer in Indoline-based dyes with D-A'-π-A framework to enhance the intramolecular charge transfer and photovoltaic properties in DSSC and NLO applications: DFT insight","authors":"Fay Alyahya, Nuha Wazzan","doi":"10.1016/j.chemphys.2025.112666","DOIUrl":"10.1016/j.chemphys.2025.112666","url":null,"abstract":"<div><div>This study designed 15 D-A´-π-A indoline-based dyes using four strategies: modifying the π-spacer form, introducing heteroatoms, extending π-conjugation, and altering π-spacer order relative to the WS-2 dye. Utilizing DFT and TD-DFT, we explored the geometrical, electronic, and optical properties of the dyes and their interactions with TiO<sub>2</sub>. Results showed a reduced energy gap, decreasing from 1.911 eV to a range of 1.295 eV–1.622 eV, and a redshifted absorption from 547.30 nm to 602.24 nm–739.31 nm. The introduction of a thiophene (Th) unit improved absorption, intramolecular charge transfer (ICT), and charge mobility. The D-A'-Th-π-A configuration enhanced energy gaps and non-linear optical (NLO) properties, while D-A´-π-Th-A had limitations. Notably, IND14 and IND05 exhibited promising energy gaps and NLO properties, suggesting their potential for increasing short-circuit photocurrent density, offering insights for optimizing D-A´-π-A dyes for efficient dye-sensitized solar cells (DSSCs).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112666"},"PeriodicalIF":2.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143528805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The structural and optoelectronic properties of pristine stanene nanoribbons and their modifications upon adsorption of CO, F2, and NO2 gas molecules were systematically investigated using density functional theory. Pristine SnNRs were identified as semiconductors with an intrinsic band gap of approximately 0.308 eV. Notably, the adsorption of F2 and NO2 induced a semiconductor-to-metal transition, whereas CO-adsorbed SnNRs retained semiconducting behavior with a band gap of 0.288 eV. Magnetic analysis revealed a transition from a nonmagnetic ground state in pristine SnNRs to a magnetic state upon gas adsorption, with magnetic moments of 2.624 μB, and 1.099 μB for F2 and NO2, respectively. The underlying adsorption mechanisms were elucidated through detailed investigations of multi-orbital hybridization, charge density redistribution, and optical properties, including the dielectric function, absorption coefficient, and joint density of states. These findings underscore the potential of SnNRs for nanoscale optoelectronic applications and as gas sensors for CO, F2, and NO2.
{"title":"Adsorption of CO, F2, and NO2 on stanene nanoribbons: Optoelectronic properties and sensing applications","authors":"Nguyen Thanh Tung , Tran Cong Phong , Hoang Van Ngoc","doi":"10.1016/j.chemphys.2025.112668","DOIUrl":"10.1016/j.chemphys.2025.112668","url":null,"abstract":"<div><div>The structural and optoelectronic properties of pristine stanene nanoribbons and their modifications upon adsorption of CO, F<sub>2</sub>, and NO<sub>2</sub> gas molecules were systematically investigated using density functional theory. Pristine SnNRs were identified as semiconductors with an intrinsic band gap of approximately 0.308 eV. Notably, the adsorption of F<sub>2</sub> and NO<sub>2</sub> induced a semiconductor-to-metal transition, whereas CO-adsorbed SnNRs retained semiconducting behavior with a band gap of 0.288 eV. Magnetic analysis revealed a transition from a nonmagnetic ground state in pristine SnNRs to a magnetic state upon gas adsorption, with magnetic moments of 2.624 μ<sub>B</sub>, and 1.099 μ<sub>B</sub> for F<sub>2</sub> and NO<sub>2</sub>, respectively. The underlying adsorption mechanisms were elucidated through detailed investigations of multi-orbital hybridization, charge density redistribution, and optical properties, including the dielectric function, absorption coefficient, and joint density of states. These findings underscore the potential of SnNRs for nanoscale optoelectronic applications and as gas sensors for CO, F<sub>2</sub>, and NO<sub>2</sub>.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112668"},"PeriodicalIF":2.0,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143473897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-22DOI: 10.1016/j.chemphys.2025.112667
P. Soulard, B. Tremblay
The infrared spectra of the CH3Br-H2O and CH3Br-(H2O)2 complexes have been obtain for the first time in solid neon at 3 K from 100 to 5500 cm−1 using Fourier transform infrared spectroscopy. We have identified several vibrational transitions for these complexes and also for the CH3Br homodimer. The structure of the complexes has been investigated with calculations at the second-order Møller-Plesset (MP2) level. The observed bands are compared with the calculated vibrational spectra at the harmonic level. The CH3Br-water heterodimer complex forms a cyclic structure as well as for all CH3X-water complexes (X = F, Cl, Br and I). Comparisons of calculated and experimental data for the CH3X-water complexes series are also presented.
{"title":"Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix","authors":"P. Soulard, B. Tremblay","doi":"10.1016/j.chemphys.2025.112667","DOIUrl":"10.1016/j.chemphys.2025.112667","url":null,"abstract":"<div><div>The infrared spectra of the CH<sub>3</sub>Br-H<sub>2</sub>O and CH<sub>3</sub>Br-(H<sub>2</sub>O)<sub>2</sub> complexes have been obtain for the first time in solid neon at 3 K from 100 to 5500 cm<sup>−1</sup> using Fourier transform infrared spectroscopy. We have identified several vibrational transitions for these complexes and also for the CH<sub>3</sub>Br homodimer. The structure of the complexes has been investigated with calculations at the second-order Møller-Plesset (MP2) level. The observed bands are compared with the calculated vibrational spectra at the harmonic level. The CH<sub>3</sub>Br-water heterodimer complex forms a cyclic structure as well as for all CH<sub>3</sub>X-water complexes (X = F, Cl, Br and I). Comparisons of calculated and experimental data for the CH<sub>3</sub>X-water complexes series are also presented.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112667"},"PeriodicalIF":2.0,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-20DOI: 10.1016/j.chemphys.2025.112664
Lijuan Zhang , Tianhang Zhang , Cong Wang , Wei Jin , Yin Li , Hao Wang , Changchun Ding , Zongyi Wang
The investigation of anode materials possessing stable capacity, outstanding electrical conductivity, and rapid ion transport is crucial for the advancement of lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). Previous research has demonstrated that graphene-based heterostructures display outstanding electrical conductivity, high mechanical rigidity, and specific capacity when utilized as anodes. In this work, we systematically investigated the use of SnS2/graphene (SnS2/G) heterostructure as anode materials for LIBs and SIBs through first-principles calculations. The resultsindicate that, in comparison with the monolayer SnS2, the SnS2/G heterojunction demonstrates metallic characteristics and enhanced electrical conductivity. It also exhibits excellent Li and Na adsorption capacity, low ion migration barriers, and low open circuit voltage. The Na storage capacity of the SnS2/G heterojunction is 481.78 mAh/g, surpassing that of other common anodes. Moreover, the structure of Na embedding process remains stable, rendering it suitable for application as a high-performance anode material for SIBs.
{"title":"First-principles insight into SnS2/graphene heterostructure as potential anode materials for rechargeable lithium/sodium ion batteries","authors":"Lijuan Zhang , Tianhang Zhang , Cong Wang , Wei Jin , Yin Li , Hao Wang , Changchun Ding , Zongyi Wang","doi":"10.1016/j.chemphys.2025.112664","DOIUrl":"10.1016/j.chemphys.2025.112664","url":null,"abstract":"<div><div>The investigation of anode materials possessing stable capacity, outstanding electrical conductivity, and rapid ion transport is crucial for the advancement of lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). Previous research has demonstrated that graphene-based heterostructures display outstanding electrical conductivity, high mechanical rigidity, and specific capacity when utilized as anodes. In this work, we systematically investigated the use of SnS<sub>2</sub>/graphene (SnS<sub>2</sub>/G) heterostructure as anode materials for LIBs and SIBs through first-principles calculations. The resultsindicate that, in comparison with the monolayer SnS<sub>2</sub>, the SnS<sub>2</sub>/G heterojunction demonstrates metallic characteristics and enhanced electrical conductivity. It also exhibits excellent Li and Na adsorption capacity, low ion migration barriers, and low open circuit voltage. The Na storage capacity of the SnS<sub>2</sub>/G heterojunction is 481.78 mAh/g, surpassing that of other common anodes. Moreover, the structure of Na embedding process remains stable, rendering it suitable for application as a high-performance anode material for SIBs.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112664"},"PeriodicalIF":2.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-20DOI: 10.1016/j.chemphys.2025.112658
Jingyi Peng , Chengjun Hu , Xiaohan Zhou , Dingyu Wu , Xun Sun , Anqi Tang , Xing-Yu Long , Xiaoqiang Li , Jie Peng , Junlong Tian
The pH value of a wound during the healing process significantly impacts the speed and quality of healing. Real-time monitoring of the wound's healing status is crucial for doctors to assess infection and healing conditions and provide appropriate treatment plans. The carbon nanoparticles prepared in this study exhibit good fluorescence properties and pH-responsive characteristics, showing a good linear correlation in the pH range of 5.0 to 9.5. They also possess strong antioxidant and antibacterial properties, making them a promising nanomaterial for real-time pH monitoring and the promotion of wound healing.
By increasing the contents of sulfur (S) and nitrogen (N) elements, and adding amino and carboxyl group modifications on the surface of carbon nanoparticles, the antioxidant, antibacterial and fluorescence properties of carbon nanoparticles were improved. The antioxidant activity of carbon quantum dots was verified by DPPH method, and the antibacterial mechanism of carbon quantum dots was further investigated by surface charge measurement and in vivo study of mouse infected wound model. The results demonstrate that the carbon quantum dots exhibit excellent antibacterial performance, providing a new approach for the development of wound care materials capable of real-time pH monitoring.
{"title":"Synthesis and properties of carbon quantum dots: Antioxidant, antibacterial and pH response monitoring applications","authors":"Jingyi Peng , Chengjun Hu , Xiaohan Zhou , Dingyu Wu , Xun Sun , Anqi Tang , Xing-Yu Long , Xiaoqiang Li , Jie Peng , Junlong Tian","doi":"10.1016/j.chemphys.2025.112658","DOIUrl":"10.1016/j.chemphys.2025.112658","url":null,"abstract":"<div><div>The pH value of a wound during the healing process significantly impacts the speed and quality of healing. Real-time monitoring of the wound's healing status is crucial for doctors to assess infection and healing conditions and provide appropriate treatment plans. The carbon nanoparticles prepared in this study exhibit good fluorescence properties and pH-responsive characteristics, showing a good linear correlation in the pH range of 5.0 to 9.5. They also possess strong antioxidant and antibacterial properties, making them a promising nanomaterial for real-time pH monitoring and the promotion of wound healing.</div><div>By increasing the contents of sulfur (S) and nitrogen (N) elements, and adding amino and carboxyl group modifications on the surface of carbon nanoparticles, the antioxidant, antibacterial and fluorescence properties of carbon nanoparticles were improved. The antioxidant activity of carbon quantum dots was verified by DPPH method, and the antibacterial mechanism of carbon quantum dots was further investigated by surface charge measurement and in vivo study of mouse infected wound model. The results demonstrate that the carbon quantum dots exhibit excellent antibacterial performance, providing a new approach for the development of wound care materials capable of real-time pH monitoring.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112658"},"PeriodicalIF":2.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143473896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-20DOI: 10.1016/j.chemphys.2025.112657
J.J. Pulikkotil
RuO2, traditionally considered a Pauli paramagnet, exhibits more complex magnetic behavior when influenced by factors like Li intercalation and Ru vacancies, suggesting the importance of strong Coulomb correlations. To understand this, we utilized first-principles calculations to examine the effects of Li intercalation on the structural, electronic, and magnetic properties of RuO2. Our results show that Li intercalation weakens Ru-O bonds, alters Ru-Ru interactions at the Fermi energy, and potentially enhances Coulomb correlations. Notably, we predict an antiferromagnetic ground state in Li-intercalated RuO2 due to half-filled Ru orbitals. This aligns with improved catalytic activity after Li intercalation. Further experimental investigation, including magnetic characterization, is essential to confirm our theoretical predictions and explore the potential of alkali/alkaline earth metal intercalation in RuO2.
{"title":"Unveiling the propensity of magnetism in Li intercalated RuO2, using first principles","authors":"J.J. Pulikkotil","doi":"10.1016/j.chemphys.2025.112657","DOIUrl":"10.1016/j.chemphys.2025.112657","url":null,"abstract":"<div><div>RuO<sub>2</sub>, traditionally considered a Pauli paramagnet, exhibits more complex magnetic behavior when influenced by factors like Li intercalation and Ru vacancies, suggesting the importance of strong Coulomb correlations. To understand this, we utilized first-principles calculations to examine the effects of Li intercalation on the structural, electronic, and magnetic properties of RuO<sub>2</sub>. Our results show that Li intercalation weakens Ru-O bonds, alters Ru-Ru interactions at the Fermi energy, and potentially enhances Coulomb correlations. Notably, we predict an antiferromagnetic ground state in Li-intercalated RuO<sub>2</sub> due to half-filled Ru <span><math><msub><mrow><mi>t</mi></mrow><mrow><mn>2</mn><mi>g</mi></mrow></msub></math></span> orbitals. This aligns with improved catalytic activity after Li intercalation. Further experimental investigation, including magnetic characterization, is essential to confirm our theoretical predictions and explore the potential of alkali/alkaline earth metal intercalation in RuO<sub>2</sub>.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112657"},"PeriodicalIF":2.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143463307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-20DOI: 10.1016/j.chemphys.2025.112617
Lijie Liu , Siming Chen , Yuanda Wu , Junming An , Chenhui Li , Zhifeng Wang , Zigang Wang
As a pivotal substrate material in III-V compound semiconductors, indium phosphide (InP) plays a critical role in the development of optoelectronic and high-frequency devices. Although extensive research has been conducted on the Fermi levels of single crystals in bulk materials, studies have also explored how Fermi-level modifications induced by various dopants affect the surface characteristics and adsorption capacities of InP substrates. This study presents a comparative analysis of the significant disparities in surface attributes, including metal ions, absorbed particles, and oxide layer thickness, between sulfur-doped InP and iron-doped InP. Theoretical simulations based on first-principles density functional theory under the plane-wave pseudopotential method reveal that sulfur acts as a shallow donor when substituting phosphorus and as a deep donor in the sulfur gap, whereas iron serves as a deep donor when replacing indium. These substitutions engender variations in the Fermi energy levels, thereby altering the work functions of the substrate surfaces. Consequently, these changes manifest in the surface properties of the substrates, influencing factors such as the metal ion composition, particle dimensions, and oxide thickness.
{"title":"A perspective on Fermi levels and insights into the surface characteristics of S- and Fe-doped InP substrates","authors":"Lijie Liu , Siming Chen , Yuanda Wu , Junming An , Chenhui Li , Zhifeng Wang , Zigang Wang","doi":"10.1016/j.chemphys.2025.112617","DOIUrl":"10.1016/j.chemphys.2025.112617","url":null,"abstract":"<div><div>As a pivotal substrate material in III-V compound semiconductors, indium phosphide (InP) plays a critical role in the development of optoelectronic and high-frequency devices. Although extensive research has been conducted on the Fermi levels of single crystals in bulk materials, studies have also explored how Fermi-level modifications induced by various dopants affect the surface characteristics and adsorption capacities of InP substrates. This study presents a comparative analysis of the significant disparities in surface attributes, including metal ions, absorbed particles, and oxide layer thickness, between sulfur-doped InP and iron-doped InP. Theoretical simulations based on first-principles density functional theory under the plane-wave pseudopotential method reveal that sulfur acts as a shallow donor when substituting phosphorus and as a deep donor in the sulfur gap, whereas iron serves as a deep donor when replacing indium. These substitutions engender variations in the Fermi energy levels, thereby altering the work functions of the substrate surfaces. Consequently, these changes manifest in the surface properties of the substrates, influencing factors such as the metal ion composition, particle dimensions, and oxide thickness.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112617"},"PeriodicalIF":2.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143478814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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