The study of nanomaterials with different sizes and shapes is of considerable recent interest. Polyhex carbon nanotubes form an important class of nanomaterials that find several applications. Topological properties and entropies of two phases of carbon nanotubes, namely the zigzag and armchair configurations, have been juxtaposed through the reverse degree-based topological indices. The entropies and topologies of the two phases of the carbon nanotubes are also computed and compared which reveal that the zigzag nanotubes exhibit greater entropies compared to the armchair nanotubes. Applications of the developed techniques to various spectroscopies including NMR and ESR spectroscopies, are also pointed out. In future studies, detailed analysis and applications of reverse, reduced reverse topological indices and entropy of various other complex chemical structures will be considered.
{"title":"Novel topological reverse indices and entropies of armchair versus zigzag polyhex carbon nanotubes with spectroscopic applications","authors":"Medha Itagi Huilgol , P.H. Shobha , Krishnan Balasubramanian","doi":"10.1016/j.comptc.2024.114921","DOIUrl":"10.1016/j.comptc.2024.114921","url":null,"abstract":"<div><div>The study of nanomaterials with different sizes and shapes is of considerable recent interest. Polyhex carbon nanotubes form an important class of nanomaterials that find several applications. Topological properties and entropies of two phases of carbon nanotubes, namely the zigzag and armchair configurations, have been juxtaposed through the reverse degree-based topological indices. The entropies and topologies of the two phases of the carbon nanotubes are also computed and compared which reveal that the zigzag nanotubes exhibit greater entropies compared to the armchair nanotubes. Applications of the developed techniques to various spectroscopies including NMR and ESR spectroscopies, are also pointed out. In future studies, detailed analysis and applications of reverse, reduced reverse topological indices and entropy of various other complex chemical structures will be considered.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114921"},"PeriodicalIF":3.0,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554746","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 : 2024-10-16DOI: 10.1016/j.comptc.2024.114904
Regina M. Burganova, Sadegh Kaviani, Irina I. Piyanzina, Oleg V. Nedopekin
A detailed density functional theory study was conducted on the nanocomposites formed by polyaniline and yttrium oxide clusters, employing the mixed 6-311G(d,p)/LANL2DZ basis set. The investigation identified the formation of the nanocomposites through strong covalent bonding and moderate electrostatic interactions, resulting in significant binding energies. These interactions contributed to a reduction in the band gap, increased electron activity, and higher chemical reactivity compared to pure polyaniline. The formation of the nanocomposites induced a redshift in the UV–vis absorption spectra, moving the maximum absorption wavelength from the ultraviolet to the visible region, indicating n-type doping. Natural bond orbital analysis confirmed the role of yttrium oxide clusters as electron acceptors, with polyaniline serving as an electron donor.
利用 6-311G(d,p)/LANL2DZ 混合基集对聚苯胺和氧化钇簇合物形成的纳米复合材料进行了详细的密度泛函理论研究。研究发现，纳米复合材料是通过强共价键和中等静电相互作用形成的，从而产生了显著的结合能。与纯聚苯胺相比，这些相互作用降低了带隙，增加了电子活性，提高了化学反应活性。纳米复合材料的形成引起了紫外-可见吸收光谱的重移，最大吸收波长从紫外区移到了可见区，这表明了 n 型掺杂。自然键轨道分析证实了氧化钇团簇作为电子受体的作用，而聚苯胺则是电子供体。
{"title":"Molecular design and characterization of the PANI/yttrium oxide multifunctional nanocomposite material","authors":"Regina M. Burganova, Sadegh Kaviani, Irina I. Piyanzina, Oleg V. Nedopekin","doi":"10.1016/j.comptc.2024.114904","DOIUrl":"10.1016/j.comptc.2024.114904","url":null,"abstract":"<div><div>A detailed density functional theory study was conducted on the nanocomposites formed by polyaniline and yttrium oxide clusters, employing the mixed 6-311G(d,p)/LANL2DZ basis set. The investigation identified the formation of the nanocomposites through strong covalent bonding and moderate electrostatic interactions, resulting in significant binding energies. These interactions contributed to a reduction in the band gap, increased electron activity, and higher chemical reactivity compared to pure polyaniline. The formation of the nanocomposites induced a redshift in the UV–vis absorption spectra, moving the maximum absorption wavelength from the ultraviolet to the visible region, indicating <em>n</em>-type doping. Natural bond orbital analysis confirmed the role of yttrium oxide clusters as electron acceptors, with polyaniline serving as an electron donor.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114904"},"PeriodicalIF":3.0,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142529115","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 : 2024-10-15DOI: 10.1016/j.comptc.2024.114923
Zhiheng Yu , Yanli Li , Yanwei Wen , Bin Shan , Jiaqiang Yang
Hydrogen binding energy in metal materials is of high significance in the hydrogen storage as well as the hydrogen evolution reaction of electrocatalysis. In this work, the datasets (more than 9000 data) of hydrogen adsorbed on Pt nanoclusters with different sizes are obtained by first-principles calculations. Data analysis shows that the binding strength of hydrogen with Pt is closely relevant to the local structures of the adsorption sites. The local features of the distance between the platinum and hydrogen and the size of the nanoclusters are supplemented to the Smooth Overlap of Atomic Positions descriptors to fit and predict the adsorption energies of hydrogen on different Pt nano-structures by performing the machine learning method. Gaussian Process Regression (GPR) and Random Forest Regressor (RFR) are used to construct the prediction model of hydrogen binding energies and it is found the R2 of test set is improved from 0.63 to 0.78 with modified descriptors. By applying it into other nanoclusters, the MAE of the prediction model is 0.08 eV, which exhibits high accuracy of the hydrogen adsorption energy. Our model can be easily extended to the prediction of hydrogen adsorption energy of other materials with affordable computational cost and accuracy, which would be helpful for the structural design of high-performance catalysts.
{"title":"Machine learning prediction of hydrogen adsorption energy on platinum nanoclusters: A comparative study of SOAP descriptors","authors":"Zhiheng Yu , Yanli Li , Yanwei Wen , Bin Shan , Jiaqiang Yang","doi":"10.1016/j.comptc.2024.114923","DOIUrl":"10.1016/j.comptc.2024.114923","url":null,"abstract":"<div><div>Hydrogen binding energy in metal materials is of high significance in the hydrogen storage as well as the hydrogen evolution reaction of electrocatalysis. In this work, the datasets (more than 9000 data) of hydrogen adsorbed on Pt nanoclusters with different sizes are obtained by first-principles calculations. Data analysis shows that the binding strength of hydrogen with Pt is closely relevant to the local structures of the adsorption sites. The local features of the distance between the platinum and hydrogen and the size of the nanoclusters are supplemented to the Smooth Overlap of Atomic Positions descriptors to fit and predict the adsorption energies of hydrogen on different Pt nano-structures by performing the machine learning method. Gaussian Process Regression (GPR) and Random Forest Regressor (RFR) are used to construct the prediction model of hydrogen binding energies and it is found the R<sup>2</sup> of test set is improved from 0.63 to 0.78 with modified descriptors. By applying it into other nanoclusters, the MAE of the prediction model is 0.08 eV, which exhibits high accuracy of the hydrogen adsorption energy. Our model can be easily extended to the prediction of hydrogen adsorption energy of other materials with affordable computational cost and accuracy, which would be helpful for the structural design of high-performance catalysts.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114923"},"PeriodicalIF":3.0,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142529642","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}
This study highlights the potential of amino gossypol as a green corrosion inhibitor. Comprehensive DFT calculations reveal that the electronic properties of amino gossypol, including HOMO and LUMO values, which indicate its strong electron transfer capacity and effective adsorption on steel surfaces. DFT research demonstrates a good electron transfer capacity with HOMO and LUMO values of −5.1103 eV and −0.947 eV, respectively. The study employs (molecular dynamics (MD) and Monte Carlo (MC)) simulations to investigate the interaction dynamics of amino gossypol with steel, demonstrating robust adsorption energy and the formation of a stable protective layer. The inhibitor’s adsorption energy of −65.108 Kcal/mol shows robust and spontaneous adhesion to steel, increased by its optimized molecular structure and physisorption and chemisorption methods. The substantial polarizability ( = 452.31) and specific charge distribution, with significant negative charges on oxygen atoms, facilitate efficient corrosion inhibition. Theoretical results, including reactivity indices such as chemical softness (0.4804) and electrophilicity index (2.2031), establish a strong platform for future practical investigation and possible commercial use of amino gossypol. MD simulations confirm the formation of a stable and persistent protective layer on Fe(110) surfaces. Amino gossypol is presented as an environmentally friendly and sustainable corrosion inhibitor, aligning with the growing demand for green industrial solutions. The theoretical and computational analyses predict significant corrosion inhibition performance of amino gossypol, supported by its optimized molecular structure and strong binding affinity to steel.
{"title":"Enhanced Corrosion-Inhibition performance of amino Gossypol: A comprehensive theoretical study","authors":"Khasan Berdimuradov , Elyor Berdimurodov , Brahim El Ibrahimi , Muslum Demir , Suleyman Gokhan Colak , Burak TÜZÜN , Mavjuda Rakhmatullaeva , Muhabbat Diyorova , Dilshod Axtamov , Qaxramon Husenov","doi":"10.1016/j.comptc.2024.114920","DOIUrl":"10.1016/j.comptc.2024.114920","url":null,"abstract":"<div><div>This study highlights the potential of amino gossypol as a green corrosion inhibitor. Comprehensive DFT calculations reveal that the electronic properties of amino gossypol, including HOMO and LUMO values, which indicate its strong electron transfer capacity and effective adsorption on steel surfaces. DFT research demonstrates a good electron transfer capacity with HOMO and LUMO values of −5.1103 eV and −0.947 eV, respectively. The study employs (molecular dynamics (MD) and Monte Carlo (MC)) simulations to investigate the interaction dynamics of amino gossypol with steel, demonstrating robust adsorption energy and the formation of a stable protective layer. The inhibitor’s adsorption energy of −65.108 Kcal/mol shows robust and spontaneous adhesion to steel, increased by its optimized molecular structure and physisorption and chemisorption methods. The substantial polarizability (<span><math><msubsup><mi>γ</mi><mrow><mi>I</mi><mi>n</mi><mi>h</mi></mrow><mrow><mi>D</mi><mi>F</mi><mi>T</mi></mrow></msubsup></math></span> = 452.31) and specific charge distribution, with significant negative charges on oxygen atoms, facilitate efficient corrosion inhibition. Theoretical results, including reactivity indices such as chemical softness (0.4804) and electrophilicity index (2.2031), establish a strong platform for future practical investigation and possible commercial use of amino gossypol. MD simulations confirm the formation of a stable and persistent protective layer on Fe(110) surfaces. Amino gossypol is presented as an environmentally friendly and sustainable corrosion inhibitor, aligning with the growing demand for green industrial solutions. The theoretical and computational analyses predict significant corrosion inhibition performance of amino gossypol, supported by its optimized molecular structure and strong binding affinity to steel.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114920"},"PeriodicalIF":3.0,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142529114","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 : 2024-10-14DOI: 10.1016/j.comptc.2024.114918
Bo Zhao , Xi Sun , Linbo Qin , Qiang Zhang , Zeli Wang , Wangsheng Chen , Jun Han
Mn/CNT is a kind of low temperature catalyst, which can effectively remove elemental mercury from flue gas at low temperature, but its mercury removal ability was significantly inhibited by SO2. In this work, the inhibition mechanism of SO2 was investigated by first-principle calculation based on density functional theory. Three different surfaces of Mn/CNT were constructed: MnO/CNT, MnO2/CNT and Mn2O3/CNT, and the adsorption of Hg0 and SO2 on these three surfaces were studied. It suggests that adsorption energy of Hg0 on MnO/CNT is the highest, which is −2.42 eV. Combined with the electron partial density of states (PDOS) after adsorption, SO2 can compete with Hg0 for the same Mn active site on the catalyst surface during the adsorption process, and the adsorption capacity of Hg0 is weaker than that of SO2. Oxidation path of Hg0 to HgO on the surface of Mn/CNT indicates that the generation of HgO needs to cross at least two energy barriers, with energies of 0.552 eV and 1.25 eV, respectively. However, when Hg0 was oxidized to HgO and adsorbed on the surface of Mn/CNT, SO2 could reduce it to Hg0 again, generating SO3 to block elemental mercury oxidation.
{"title":"Deeply insight into the inhibition mechanism of SO2 on mercury oxidation over Mn/CNT: A DFT study","authors":"Bo Zhao , Xi Sun , Linbo Qin , Qiang Zhang , Zeli Wang , Wangsheng Chen , Jun Han","doi":"10.1016/j.comptc.2024.114918","DOIUrl":"10.1016/j.comptc.2024.114918","url":null,"abstract":"<div><div>Mn/CNT is a kind of low temperature catalyst, which can effectively remove elemental mercury from flue gas at low temperature, but its mercury removal ability was significantly inhibited by SO<sub>2</sub>. In this work, the inhibition mechanism of SO<sub>2</sub> was investigated by first-principle calculation based on density functional theory. Three different surfaces of Mn/CNT were constructed: MnO/CNT, MnO<sub>2</sub>/CNT and Mn<sub>2</sub>O<sub>3</sub>/CNT, and the adsorption of Hg<sup>0</sup> and SO<sub>2</sub> on these three surfaces were studied. It suggests that adsorption energy of Hg<sup>0</sup> on MnO/CNT is the highest, which is −2.42 eV. Combined with the electron partial density of states (PDOS) after adsorption, SO<sub>2</sub> can compete with Hg<sup>0</sup> for the same Mn active site on the catalyst surface during the adsorption process, and the adsorption capacity of Hg<sup>0</sup> is weaker than that of SO<sub>2</sub>. Oxidation path of Hg<sup>0</sup> to HgO on the surface of Mn/CNT indicates that the generation of HgO needs to cross at least two energy barriers, with energies of 0.552 eV and 1.25 eV, respectively. However, when Hg<sup>0</sup> was oxidized to HgO and adsorbed on the surface of Mn/CNT, SO<sub>2</sub> could reduce it to Hg<sup>0</sup> again, generating SO<sub>3</sub> to block elemental mercury oxidation.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114918"},"PeriodicalIF":3.0,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142446161","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 : 2024-10-14DOI: 10.1016/j.comptc.2024.114919
Aishwarya A. Zambare, Mayuri S. Bagal, Suryapratap J. Sharma, Nagaiyan Sekar
The linear and non-linear optical properties of thirty-five unsymmetrically substituted compounds are studied using density functional theory and time-dependent density functional theory methods (B3LYP/6311++G(d,p), CAM-B3LYP/6311++G(d,p) and M06-2X/6311++G(d,p)). A comparable set of functionals is also used to investigate vertical excitation. It is observed that the inclusion of the nitrogen-substituted electron-donating group along with the electron-withdrawing group led to more red-shifted absorption maxima and exhibited an excellent (non-linear optical) NLO response. The geometrical framework, dipole moment, and other descriptors, HOMO-LUMO energy gaps, linear polarizability, first-order and second-order hyperpolarizability are calculated to investigate the effect of different electron donating and accepting substituents on the NLO properties of benzodifuranone chromophores. In cases where nitrogen substituents are added, the electron density is more widely spread throughout the donor in HOMO and more displaced to the acceptor in LUMO. The computed first-order and second-order hyperpolarizability values and decreasing HOMO-LUMO energy gaps in disubstituted nitrogen-containing compounds show that 1a-1e, 4a-4e, 5a-5e are promising candidates in all functionals for better NLO properties.
{"title":"NLOphoric unsymmetrically substituted D-π-A benzodifuranone dyes: Density functional theory, time dependent-density functional theory, and non-linear optical studies","authors":"Aishwarya A. Zambare, Mayuri S. Bagal, Suryapratap J. Sharma, Nagaiyan Sekar","doi":"10.1016/j.comptc.2024.114919","DOIUrl":"10.1016/j.comptc.2024.114919","url":null,"abstract":"<div><div>The linear and non-linear optical properties of thirty-five unsymmetrically substituted compounds are studied using density functional theory and time-dependent density functional theory methods (B3LYP/6311++G(d,p), CAM-B3LYP/6311++G(d,p) and M06-2X/6311++G(d,p)). A comparable set of functionals is also used to investigate vertical excitation. It is observed that the inclusion of the nitrogen-substituted electron-donating group along with the electron-withdrawing group led to more red-shifted absorption maxima and exhibited an excellent (non-linear optical) NLO response. The geometrical framework, dipole moment, and other descriptors, HOMO-LUMO energy gaps, linear polarizability, first-order and second-order hyperpolarizability are calculated to investigate the effect of different electron donating and accepting substituents on the NLO properties of benzodifuranone chromophores. In cases where nitrogen substituents are added, the electron density is more widely spread throughout the donor in HOMO and more displaced to the acceptor in LUMO. The computed first-order and second-order hyperpolarizability values and decreasing HOMO-LUMO energy gaps in disubstituted nitrogen-containing compounds show that <strong>1a-1e, 4a-4e, 5a-5e</strong> are promising candidates in all functionals for better NLO properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114919"},"PeriodicalIF":3.0,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142446162","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 : 2024-10-11DOI: 10.1016/j.comptc.2024.114915
Zongkun Bian, Qiankun Zhang, Haimin Zhang, Fuling Tang, Zhewen Ma, Xuan Lan, Yongchun Luo
Amorphous silicon (a-Si) models doped with Pd, Ge, Al, and Ti (a-Si/M) at three different doping ratios are generated using Ab initio Molecular Dynamics (AIMD) high-temperature annealing, followed by analysis utilizing first-principles method. The electronic structure calculations reveal strong interactions between Al, Ge and Si, while interaction between Pd, Ti and Si are relatively weak. Moderate doping of Pd and Ti can reconstruct the a-Si surface, reduce the adsorption energy of H on the surface, and increase the Si-Si atomic gap. This will greatly reduce the energy barrier for H to diffuse on the surface and to the subsurface.
利用 Ab initio 分子动力学（AIMD）高温退火法生成了三种不同掺杂比的掺杂钯、锗、铝和钛（a-Si/M）的非晶硅（a-Si）模型，然后利用第一原理方法进行了分析。电子结构计算显示，Al、Ge 和 Si 之间的相互作用很强，而 Pd、Ti 和 Si 之间的相互作用相对较弱。适度掺杂 Pd 和 Ti 可以重构 a-Si 表面，降低 H 在表面的吸附能，并增大 Si-Si 原子间隙。这将大大降低 H 在表面和向次表面扩散的能量障碍。
{"title":"Effect of doping with M (M=Al, Pd, Ti, Ge) on the electronic structure and hydrogen diffusion behavior of amorphous silicon","authors":"Zongkun Bian, Qiankun Zhang, Haimin Zhang, Fuling Tang, Zhewen Ma, Xuan Lan, Yongchun Luo","doi":"10.1016/j.comptc.2024.114915","DOIUrl":"10.1016/j.comptc.2024.114915","url":null,"abstract":"<div><div>Amorphous silicon (a-Si) models doped with Pd, Ge, Al, and Ti (a-Si/M) at three different doping ratios are generated using <em>Ab initio</em> Molecular Dynamics (AIMD) high-temperature annealing, followed by analysis utilizing first-principles method. The electronic structure calculations reveal strong interactions between Al, Ge and Si, while interaction between Pd, Ti and Si are relatively weak. Moderate doping of Pd and Ti can reconstruct the a-Si surface, reduce the adsorption energy of H on the surface, and increase the Si-Si atomic gap. This will greatly reduce the energy barrier for H to diffuse on the surface and to the subsurface.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114915"},"PeriodicalIF":3.0,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554745","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 : 2024-10-10DOI: 10.1016/j.comptc.2024.114913
Irina V. Lebedeva , Sergey A. Vyrko , Alexander S. Sinitsa , Sergey V. Ratkevich , Andrey M. Popov , Andrey A. Knizhnik , Nikolai A. Poklonski , Yurii E. Lozovik
It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on density functional theory calculations, we show that magnetic and electronic properties of such nanoobjects can be changed dramatically by modifying the chain length and edge structure of polycyclic regions and this opens wide possibilities for spintronic applications. Nanoobjects composed of polycyclic regions with dangling bonds and even chains are found to behave as magnetic semiconductors that can generate spin-polarized currents. Band gaps of nanoobjects with odd chains change considerably upon switching between magnetic states making them promising for magnetic tunnel junctions. We also demonstrate that use of a hybrid exchange–correlation functional is important to properly describe stability of magnetic states, band gaps and synergistic effects of nanoobject components leading, for example, to magnetism in even chains.
{"title":"Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains","authors":"Irina V. Lebedeva , Sergey A. Vyrko , Alexander S. Sinitsa , Sergey V. Ratkevich , Andrey M. Popov , Andrey A. Knizhnik , Nikolai A. Poklonski , Yurii E. Lozovik","doi":"10.1016/j.comptc.2024.114913","DOIUrl":"10.1016/j.comptc.2024.114913","url":null,"abstract":"<div><div>It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on density functional theory calculations, we show that magnetic and electronic properties of such nanoobjects can be changed dramatically by modifying the chain length and edge structure of polycyclic regions and this opens wide possibilities for spintronic applications. Nanoobjects composed of polycyclic regions with dangling bonds and even chains are found to behave as magnetic semiconductors that can generate spin-polarized currents. Band gaps of nanoobjects with odd chains change considerably upon switching between magnetic states making them promising for magnetic tunnel junctions. We also demonstrate that use of a hybrid exchange–correlation functional is important to properly describe stability of magnetic states, band gaps and synergistic effects of nanoobject components leading, for example, to magnetism in even chains.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114913"},"PeriodicalIF":3.0,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142529643","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 : 2024-10-10DOI: 10.1016/j.comptc.2024.114914
Bassey O. Ekpong , Hewa Y. Abdullah , Emmanuel Emmanuel , Innocent Benjamin , Daniel C. Agurokpon
This investigation is focused on the impact of transition metals (Ag, Au, and Cu) encapsulations of phosphorus-doped gallium nitride nanotubes (P@GaNNTs) to achieve precise detection and sensing of N-Butenyl homoserine lactone (BHL), which is a biomarker for urinary tract infection, within the framework of density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2SVP method. Adsorption studies unveil the adsorption energies for BHL detection across the systems, with BHL_Cu_P@GaNNT displaying the most favorable adsorption energy of −1.79247 eV and BSSE correction (−1.7685 eV). Additionally, sensor mechanisms are elucidated through Fermi energy level (EFL) calculations, revealing distinct values of 4.748, 4.242, 5.052, and 3.864 for BHL_Ag_P@GaNNT, BHL_Au_P@GaNNT, BHL_Cu_P@GaNNT, and BHL_P@GaNNT, respectively. These values signify variances in charge transfer dynamics upon BHL interaction. In essence, this study lays the foundation for the development of highly efficient biosensors with exceptional biomarker detection capabilities, particularly in the context of urinary tract infections (UTIs). It opens new avenues in the realm of biosensing technology, promising innovative solutions for healthcare and diagnostics.
{"title":"Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study","authors":"Bassey O. Ekpong , Hewa Y. Abdullah , Emmanuel Emmanuel , Innocent Benjamin , Daniel C. Agurokpon","doi":"10.1016/j.comptc.2024.114914","DOIUrl":"10.1016/j.comptc.2024.114914","url":null,"abstract":"<div><div>This investigation is focused on the impact of transition metals (Ag, Au, and Cu) encapsulations of phosphorus-doped gallium nitride nanotubes (P@GaNNTs) to achieve precise detection and sensing of <em>N</em>-Butenyl homoserine lactone (BHL), which is a biomarker for urinary tract infection, within the framework of density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2SVP method. Adsorption studies unveil the adsorption energies for BHL detection across the systems, with BHL_Cu_P@GaNNT displaying the most favorable adsorption energy of −1.79247 eV and BSSE correction (−1.7685 eV). Additionally, sensor mechanisms are elucidated through Fermi energy level (E<sub>FL</sub>) calculations, revealing distinct values of 4.748, 4.242, 5.052, and 3.864 for BHL_Ag_P@GaNNT, BHL_Au_P@GaNNT, BHL_Cu_P@GaNNT, and BHL_P@GaNNT, respectively. These values signify variances in charge transfer dynamics upon BHL interaction. In essence, this study lays the foundation for the development of highly efficient biosensors with exceptional biomarker detection capabilities, particularly in the context of urinary tract infections (UTIs). It opens new avenues in the realm of biosensing technology, promising innovative solutions for healthcare and diagnostics.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114914"},"PeriodicalIF":3.0,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142438330","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 : 2024-10-06DOI: 10.1016/j.comptc.2024.114912
M. Jerrari, R. Masrour, T. Sahdane
In this paper, we examined the La2NiMnO6 double perovskite oxide semiconductor materials, our treatment included the structural, electronic, magnetic, and optical characteristics by utilizing the density functional theory, which was performed in the Wien2k software. The exchange–correlation potential was carried out in combination with the GGA-PBE (Perdew Burke Ernzerhof Generalized Gradient Approximation), and GGA + mBJ (modified Becke and Johnson) was used for the exchange–correlation potentials. The results suggest that the compound La2NiMnO6 exhibits in a ferrimagnetic state. It was also found that the stable ground state of the compound is ferrimagnetic. The results demonstrate that La2NiMnO6 has a band gap whose spin-up value is 0 eV and spin-down (dn) value is 2.86 eV (GGA-PBE), with up values is 0 eV and dn value being of 3 eV (GGA + mBJ). We also explored different optical properties, among them electron energy loss, absorption coefficient, real and imaginary dielectric tensor, and real and imaginary optical conductivity.
{"title":"Investigation of the structural, electronic, magnetic, and optical properties of the double perovskite oxide semiconductor La2NiMnO6: Ab initio calculations by using GGA-PBE and GGA + mBJ approximations","authors":"M. Jerrari, R. Masrour, T. Sahdane","doi":"10.1016/j.comptc.2024.114912","DOIUrl":"10.1016/j.comptc.2024.114912","url":null,"abstract":"<div><div>In this paper, we examined the La<sub>2</sub>NiMnO<sub>6</sub> double perovskite oxide semiconductor materials, our treatment included the structural, electronic, magnetic, and optical characteristics by utilizing the density functional theory, which was performed in the Wien2k software. The exchange–correlation potential was carried out in combination with the GGA-PBE (Perdew Burke Ernzerhof Generalized Gradient Approximation), and GGA + mBJ (modified Becke and Johnson) was used for the exchange–correlation potentials. The results suggest that the compound La<sub>2</sub>NiMnO<sub>6</sub> exhibits in a ferrimagnetic state. It was also found that the stable ground state of the compound is ferrimagnetic. The results demonstrate that La<sub>2</sub>NiMnO<sub>6</sub> has a band gap whose spin-up value is 0 eV and spin-down (<em>dn</em>) value is 2.86 eV (GGA-PBE), with up values is 0 eV and dn value being of 3 eV (GGA + mBJ). We also explored different optical properties, among them electron energy loss, absorption coefficient, real and imaginary dielectric tensor, and real and imaginary optical conductivity.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114912"},"PeriodicalIF":3.0,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142422843","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号