Spin caloritronic devices, as multifunctional devices, combining spintronics, and caloritronics, are essential for the sustainable development of humans. Here, a novel spin caloritronic device is presented using a diarylethene molecule photoswitch sandwiched among two semi-infinite zigzag graphene nanoribbons containing asymmetrical edge hydrogenation electrodes. We demonstrate that the temperature gradient between the right and the left electrodes can generate spin-up (SU) and spin-down (SD) currents moving in opposite orientations. Moreover, the mentioned currents possess approximately the same magnitudes, indicating a nearly nondissipative spin Seebeck effect. We also find that these currents are significantly dissimilar for the two photochromic isomers at different temperature gradients, demonstrating the excellent system’s switching nature. The obtained results reveal that the light can control the thermal spin transport properties.
{"title":"Thermal Spin Transport Properties in Diarylethene-Based Molecule Devices","authors":"Gang Xu, X. Tan, Dahua Ren","doi":"10.1155/2022/2149190","DOIUrl":"https://doi.org/10.1155/2022/2149190","url":null,"abstract":"Spin caloritronic devices, as multifunctional devices, combining spintronics, and caloritronics, are essential for the sustainable development of humans. Here, a novel spin caloritronic device is presented using a diarylethene molecule photoswitch sandwiched among two semi-infinite zigzag graphene nanoribbons containing asymmetrical edge hydrogenation electrodes. We demonstrate that the temperature gradient between the right and the left electrodes can generate spin-up (SU) and spin-down (SD) currents moving in opposite orientations. Moreover, the mentioned currents possess approximately the same magnitudes, indicating a nearly nondissipative spin Seebeck effect. We also find that these currents are significantly dissimilar for the two photochromic isomers at different temperature gradients, demonstrating the excellent system’s switching nature. The obtained results reveal that the light can control the thermal spin transport properties.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73825582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
N. Kanagathara, S. Sankar, L. Saravanan, V. Natarajan, S. Elangovan
This article presents the investigation of dielectric and impedance spectroscopic properties of an organic product of 3-nitrophenol -2,4,6-tri amino-1,3,5- triazine (3NPTAT) single crystal, synthesized from melamine and m-nitrophenol. Comprehensive dielectric studies and charge transportation properties of the grown 3NPTAT crystal are given. The dielectric characteristics of the specimen were carried out in the frequency range of 50 Hz and 5 MHz at different temperatures, namely, 313 K, 333 K, 353 K, and 373 K. From the spectra, it was observed that the slowdown occurs at low temperatures, and the hopping mechanism takes place based on localized charge carriers. The impedance spectroscopic results indicate that there is a single relaxation process that occurs at high frequencies. The variation detected in the material properties of 3NPTAT corresponding to the temperature and frequency has been discussed in detail.
{"title":"Dielectric and Impedance Spectroscopic Investigation of (3-Nitrophenol) -2,4,6-Triamino-1,3,5- Triazine: An Organic Crystalline Material","authors":"N. Kanagathara, S. Sankar, L. Saravanan, V. Natarajan, S. Elangovan","doi":"10.1155/2022/6002025","DOIUrl":"https://doi.org/10.1155/2022/6002025","url":null,"abstract":"This article presents the investigation of dielectric and impedance spectroscopic properties of an organic product of 3-nitrophenol -2,4,6-tri amino-1,3,5- triazine (3NPTAT) single crystal, synthesized from melamine and m-nitrophenol. Comprehensive dielectric studies and charge transportation properties of the grown 3NPTAT crystal are given. The dielectric characteristics of the specimen were carried out in the frequency range of 50 Hz and 5 MHz at different temperatures, namely, 313 K, 333 K, 353 K, and 373 K. From the spectra, it was observed that the slowdown occurs at low temperatures, and the hopping mechanism takes place based on localized charge carriers. The impedance spectroscopic results indicate that there is a single relaxation process that occurs at high frequencies. The variation detected in the material properties of 3NPTAT corresponding to the temperature and frequency has been discussed in detail.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90978526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the research, spectroscopic studies of tourmaline for color origin were performed by X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, and X-ray photoelectron spectroscopy. The research work emphasized the analysis of transition metal atoms, including their valence state and coordination number, in order to better understand the effect of transition metal cations on the color origin. The results showed that the blue color of the crystal is caused by the strong absorption at 725 nm in the red spectrum, which generates a symmetrical and wide absorption band. The absorption band at 725 nm is caused by charge transfer between Fe2+ at the Y site and Fe3+ at the Z site. Other ions in the crystal did not generate absorption lines in the visible spectral range. Besides position, its valence state and coordination number were clarified to reveal color variation and the origin of tourmaline. Most importantly, this spectroscopic analysis method makes the coloration mechanism of charge transfer that is difficult to be uncovered to be clearly revealed, which will provide an available material and chemical method to investigate the structure-property relationship for gems as well as reveal the genesis of beautiful colors.
{"title":"Characterization of Blue Tourmaline from Madagascar for Exploring Its Color Origin","authors":"Ming Li","doi":"10.1155/2022/7167793","DOIUrl":"https://doi.org/10.1155/2022/7167793","url":null,"abstract":"In the research, spectroscopic studies of tourmaline for color origin were performed by X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, and X-ray photoelectron spectroscopy. The research work emphasized the analysis of transition metal atoms, including their valence state and coordination number, in order to better understand the effect of transition metal cations on the color origin. The results showed that the blue color of the crystal is caused by the strong absorption at 725 nm in the red spectrum, which generates a symmetrical and wide absorption band. The absorption band at 725 nm is caused by charge transfer between Fe2+ at the Y site and Fe3+ at the Z site. Other ions in the crystal did not generate absorption lines in the visible spectral range. Besides position, its valence state and coordination number were clarified to reveal color variation and the origin of tourmaline. Most importantly, this spectroscopic analysis method makes the coloration mechanism of charge transfer that is difficult to be uncovered to be clearly revealed, which will provide an available material and chemical method to investigate the structure-property relationship for gems as well as reveal the genesis of beautiful colors.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81821519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The influences of a charged Coulombic impurity with screened effect and carrier-phonon interaction on the n = 0 Landau level in monolayer graphene with a polar substrate under a high static magnetic field are discussed to compare the competition among the impurities, the longitudinal acoustic phonons in the graphene plane and the surface optical phonons on the substrate. A method of linear combination operators is used to deal with the position and momentum of a carrier in a magnetic field. The method of Lee-Low-Pines variation with an arbitrary carrier-phonon coupling is adopted to derive the effects of phonons. It is found that the energy gap of n = 0 Landau level opened by carrier-longitudinal acoustic phonons cannot be the main mechanism, whereas both the carrier-surface optical phonon interaction and the carrier-impurity interaction play the main roles in determining the energy splitting.
{"title":"Comparison of Coulomb Impurity, Longitudinal Acoustic Phonons, and Surface Optical Phonons Affecting the n = 0 Landau Level in Monolayer Graphene","authors":"W. Ji, H. T. Yang, S. Ban","doi":"10.1155/2022/1509317","DOIUrl":"https://doi.org/10.1155/2022/1509317","url":null,"abstract":"The influences of a charged Coulombic impurity with screened effect and carrier-phonon interaction on the n = 0 Landau level in monolayer graphene with a polar substrate under a high static magnetic field are discussed to compare the competition among the impurities, the longitudinal acoustic phonons in the graphene plane and the surface optical phonons on the substrate. A method of linear combination operators is used to deal with the position and momentum of a carrier in a magnetic field. The method of Lee-Low-Pines variation with an arbitrary carrier-phonon coupling is adopted to derive the effects of phonons. It is found that the energy gap of n = 0 Landau level opened by carrier-longitudinal acoustic phonons cannot be the main mechanism, whereas both the carrier-surface optical phonon interaction and the carrier-impurity interaction play the main roles in determining the energy splitting.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91139301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
N. Kanagathara, V. J. Thanigaiarasu, V. Sabari, S. Elangovan
The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory using B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle, and dihedral angle are determined by DFT methods and are well agreed with the single crystal X-ray diffraction parameters. Theoretical vibrational, highest occupied molecular orbital - lowest unoccupied molecular orbital (HOMO-LUMO), natural bonding orbital (NBO), and electrostatic potential (ESP) analyses have also been performed. Based on the potential energy distribution (PED), the complete vibrational assignments, analysis, and correlation of the compound’s fundamental modes have been determined. Natural bonding orbital (NBO) analysis is used to evaluate the intramolecular charge transfer and hyper-conjugative interaction of the molecule. B3LYP/6-311++G (d, p) basis set determines the electronic properties such as HOMO–LUMO energies and is used to understand the kinetic stability and chemical reactivity of the studied compound. Molecular electrostatic potential (MEP) is used to investigate the electron density distribution and chemical reactive sites of 3M2VPP. The dipole moment, total polarizability, and the first-order hyperpolarizability calculations have been carried out for the studied molecule. Hirshfeld surface analysis has been done to study the intermolecular interactions in the studied complex.
{"title":"Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate","authors":"N. Kanagathara, V. J. Thanigaiarasu, V. Sabari, S. Elangovan","doi":"10.1155/2022/6488234","DOIUrl":"https://doi.org/10.1155/2022/6488234","url":null,"abstract":"The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory using B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle, and dihedral angle are determined by DFT methods and are well agreed with the single crystal X-ray diffraction parameters. Theoretical vibrational, highest occupied molecular orbital - lowest unoccupied molecular orbital (HOMO-LUMO), natural bonding orbital (NBO), and electrostatic potential (ESP) analyses have also been performed. Based on the potential energy distribution (PED), the complete vibrational assignments, analysis, and correlation of the compound’s fundamental modes have been determined. Natural bonding orbital (NBO) analysis is used to evaluate the intramolecular charge transfer and hyper-conjugative interaction of the molecule. B3LYP/6-311++G (d, p) basis set determines the electronic properties such as HOMO–LUMO energies and is used to understand the kinetic stability and chemical reactivity of the studied compound. Molecular electrostatic potential (MEP) is used to investigate the electron density distribution and chemical reactive sites of 3M2VPP. The dipole moment, total polarizability, and the first-order hyperpolarizability calculations have been carried out for the studied molecule. Hirshfeld surface analysis has been done to study the intermolecular interactions in the studied complex.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78973221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Areej A. Almoneef, Shreen El-Sapa, K. Lotfy, A. El-Bary, Abdulkafi. M. Saeed
In this work, the thermal effect of a laser pulse is taken into account when mechanical-thermodiffusion (METD) waves are studied. The nonlocal semiconductor material is used when interference between holes and electrons occurs. The fractional technique is applied on the heat equation according to the photo-thermoelasticity theory. The governing equations describe the photo-excitation processes according to the overlapping between the thermoelasticity and photothermal theories. The thermoelastic deformation (TD) and the electronic deformation (ED) for the dimensionless fields are taken in one dimension (1D). The Laplace transforms are applied to obtain the analytical solutions when some initial and boundary conditions are applied at the nonlocal surface. The complete nondimensional solutions of the main quantities are obtained according to some numerical simulation approximate during the inversion processes of Laplace transforms and Fourier expansion. The time-fractional order, nonlocal, and thermal memories are used to compare the wave propagations of the main fields and are discussed graphically for nonlocal silicon material.
{"title":"Laser Short-Pulse Effect on Thermodiffusion Waves of Fractional Heat Order for Excited Nonlocal Semiconductor","authors":"Areej A. Almoneef, Shreen El-Sapa, K. Lotfy, A. El-Bary, Abdulkafi. M. Saeed","doi":"10.1155/2022/1523059","DOIUrl":"https://doi.org/10.1155/2022/1523059","url":null,"abstract":"In this work, the thermal effect of a laser pulse is taken into account when mechanical-thermodiffusion (METD) waves are studied. The nonlocal semiconductor material is used when interference between holes and electrons occurs. The fractional technique is applied on the heat equation according to the photo-thermoelasticity theory. The governing equations describe the photo-excitation processes according to the overlapping between the thermoelasticity and photothermal theories. The thermoelastic deformation (TD) and the electronic deformation (ED) for the dimensionless fields are taken in one dimension (1D). The Laplace transforms are applied to obtain the analytical solutions when some initial and boundary conditions are applied at the nonlocal surface. The complete nondimensional solutions of the main quantities are obtained according to some numerical simulation approximate during the inversion processes of Laplace transforms and Fourier expansion. The time-fractional order, nonlocal, and thermal memories are used to compare the wave propagations of the main fields and are discussed graphically for nonlocal silicon material.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78345620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Guiding and evanescent coupling properties of surface modes bound to the interfaces of two-dimensional photonic crystals in close proximity are numerically demonstrated. Interacting photonic crystals are composed of silicon pillars in air, where their outermost layers facing each other are annular. Surface modes are identified through supercell band structure computations, while their excitation by the electromagnetic waves through a perpendicular insertion waveguide is demonstrated using finite-difference time-domain simulations. Lifting the degeneracy between the surface modes as a consequence of bringing two identical photonic crystal surfaces to a sufficient distance results in evanescent coupling in a beating manner whose beat length linearly varies between 10 and 20 periods up to a frequency at which both surface modes travel with the same group velocity. The surface mode coupling phenomenon could be employed either to enhance sensitivity or to reduce device size in bio/chemical sensor applications since the effective travelling length of surface waves increases by about 3.5 times due to evanescent coupling.
{"title":"Coupling of Photonic Crystal Surface Modes","authors":"M. B. Yücel","doi":"10.1155/2022/8947410","DOIUrl":"https://doi.org/10.1155/2022/8947410","url":null,"abstract":"Guiding and evanescent coupling properties of surface modes bound to the interfaces of two-dimensional photonic crystals in close proximity are numerically demonstrated. Interacting photonic crystals are composed of silicon pillars in air, where their outermost layers facing each other are annular. Surface modes are identified through supercell band structure computations, while their excitation by the electromagnetic waves through a perpendicular insertion waveguide is demonstrated using finite-difference time-domain simulations. Lifting the degeneracy between the surface modes as a consequence of bringing two identical photonic crystal surfaces to a sufficient distance results in evanescent coupling in a beating manner whose beat length linearly varies between 10 and 20 periods up to a frequency at which both surface modes travel with the same group velocity. The surface mode coupling phenomenon could be employed either to enhance sensitivity or to reduce device size in bio/chemical sensor applications since the effective travelling length of surface waves increases by about 3.5 times due to evanescent coupling.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82335004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The structural, electronic, optical, and elastic properties of Ceria (CeO2) were investigated using local density approximation (LDA), PBE, DFT + U, and PBE0 approximations. In all approximations, the convergence test of total energy with respect to kinetic energy cutoff, k-point, and lattice constant of CeO2 was performed consequently to increase the accuracy of computations. The O (2p)-Ce (4f) bandgap of CeO2 calculated using DFT + U (3.0 eV) is consistent with experimentally reported value (3.0–3.33 eV) than with LDA (2.2 eV), PBE (2.5 eV), and PBE0 (4.47 eV). Both LDA and PBE underestimated the bandgap of CeO2 while the PBE0 overestimated the bandgap of CeO2 as compared to the experimental value. The optical properties such as the imaginary part of the dielectric function ( ε 2 ), extinction coefficient (k), and refractive index (n) of ceria obtained using the three approaches are also consistent with the available theoretical and experimental data. In addition, the maximum peak for absorption coefficient was found at about 13 eV for (LDA and PBE) and around 11 eV for DFT + U calculations. Furthermore, the analyses of optical properties support the electronic properties of ceria. The elastic properties such as bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, and Debye sound velocity were computed to investigate the mechanical properties of CeO2 and compared with the experimental and theoretical results. The result of elastic parameters found confirms that CeO2 is mechanically stable and has potential for a variety of different electronic applications.
{"title":"First-Principles Calculations to Investigate Structural, Electronic, Optical, and Elastic Properties of Ceria","authors":"Lemessa Asefa Eressa, Teshome Gerbaba Edossa","doi":"10.1155/2022/3619600","DOIUrl":"https://doi.org/10.1155/2022/3619600","url":null,"abstract":"The structural, electronic, optical, and elastic properties of Ceria (CeO2) were investigated using local density approximation (LDA), PBE, DFT + U, and PBE0 approximations. In all approximations, the convergence test of total energy with respect to kinetic energy cutoff, k-point, and lattice constant of CeO2 was performed consequently to increase the accuracy of computations. The O (2p)-Ce (4f) bandgap of CeO2 calculated using DFT + U (3.0 eV) is consistent with experimentally reported value (3.0–3.33 eV) than with LDA (2.2 eV), PBE (2.5 eV), and PBE0 (4.47 eV). Both LDA and PBE underestimated the bandgap of CeO2 while the PBE0 overestimated the bandgap of CeO2 as compared to the experimental value. The optical properties such as the imaginary part of the dielectric function (\u0000 \u0000 \u0000 \u0000 ε\u0000 \u0000 \u0000 2\u0000 \u0000 \u0000 \u0000 ), extinction coefficient (k), and refractive index (n) of ceria obtained using the three approaches are also consistent with the available theoretical and experimental data. In addition, the maximum peak for absorption coefficient was found at about 13 eV for (LDA and PBE) and around 11 eV for DFT + U calculations. Furthermore, the analyses of optical properties support the electronic properties of ceria. The elastic properties such as bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, and Debye sound velocity were computed to investigate the mechanical properties of CeO2 and compared with the experimental and theoretical results. The result of elastic parameters found confirms that CeO2 is mechanically stable and has potential for a variety of different electronic applications.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80262579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The gas-solid compatibility between environmentally friendly insulating gas and copper contacts is worth studying. In this paper, based on density functional theory, the adsorption calculation of CF3I, c-C4F8, five typical decomposition gases, and Cu (1 1 1) surface was carried out. The adsorption energies, transferred charges, charge densities, and densities of states were calculated for different adsorption configurations. Research indicates that there is no obvious charge transfer between the I atom and the Cu atom in the four adsorption sites of Cu (1 1 1) for the CF3I molecule. There is a charge transfer between the F atoms and the Cu top surface. The electrons lost by Cu are transferred to F atoms. In the configurations of different adsorption positions on CF3I and Cu (1 1 1) planes, the top and bridge adsorption energies are −0.835 eV and −0.993 eV, respectively, which are chemical adsorption. Therefore, CF3I is most likely to form adsorption at the top or bridge site of the Cu (1 1 1) surface. The adsorption energy of c-C4F8 gas on Cu (1 1 1) surface is similar to that of CF3I at fcc and hcp sites. The absolute values are all less than 0.8 eV, and the van der Waals force is the main force. The adsorption energies of C2F4 and C3F6 in the five decomposed gases are −1.315 eV and −1.204 eV, respectively. The charge transfer is −0.32 eV and −0.45 eV, respectively. Their values are larger than those of the other gases studied, which belong to chemical adsorption. The smaller values of the remaining three gases belong to physical adsorption. All molecular structures and Cu (1 1 1) planes were not significantly deformed. From a microscopic point of view, the gas can better exist on the copper surface.
{"title":"Compatibility of Environmentally Friendly Insulating Gases CF3I and c-C4F8 with Cu Contacts","authors":"Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan","doi":"10.1155/2022/4298385","DOIUrl":"https://doi.org/10.1155/2022/4298385","url":null,"abstract":"The gas-solid compatibility between environmentally friendly insulating gas and copper contacts is worth studying. In this paper, based on density functional theory, the adsorption calculation of CF3I, c-C4F8, five typical decomposition gases, and Cu (1 1 1) surface was carried out. The adsorption energies, transferred charges, charge densities, and densities of states were calculated for different adsorption configurations. Research indicates that there is no obvious charge transfer between the I atom and the Cu atom in the four adsorption sites of Cu (1 1 1) for the CF3I molecule. There is a charge transfer between the F atoms and the Cu top surface. The electrons lost by Cu are transferred to F atoms. In the configurations of different adsorption positions on CF3I and Cu (1 1 1) planes, the top and bridge adsorption energies are −0.835 eV and −0.993 eV, respectively, which are chemical adsorption. Therefore, CF3I is most likely to form adsorption at the top or bridge site of the Cu (1 1 1) surface. The adsorption energy of c-C4F8 gas on Cu (1 1 1) surface is similar to that of CF3I at fcc and hcp sites. The absolute values are all less than 0.8 eV, and the van der Waals force is the main force. The adsorption energies of C2F4 and C3F6 in the five decomposed gases are −1.315 eV and −1.204 eV, respectively. The charge transfer is −0.32 eV and −0.45 eV, respectively. Their values are larger than those of the other gases studied, which belong to chemical adsorption. The smaller values of the remaining three gases belong to physical adsorption. All molecular structures and Cu (1 1 1) planes were not significantly deformed. From a microscopic point of view, the gas can better exist on the copper surface.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88979747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Spinel ferrite nanocomposites of Ni1–xZnxFe2O4 (x = 0.25 and 0.75) were synthesized by sol-gel auto-combustion and annealed between 250°C and 1000°C. A single-phase spinel structure was found through X-ray diffraction (XRD). The crystallite size is in the range of 17.55–66.98 nm, and lattice parameters are in the range of 8.351–8.434 Å. X-ray analysis revealed a slight shift of the peaks towards shorter angles when the zinc concentration increased from 0.25 to 0.75. XRD measurements revealed the metal ion distribution in the spinel ferrite system. For each sample, XRD data were used to compute structural characteristics such as lattice spacing, lattice constant, crystallite size, oxygen position parameter, tetrahedral and octahedral ionic radii, and bond lengths. Energy dispersive spectroscopy (EDS) spectra and field emission-electron scanning microscope (FESEM) were used to evaluate the elemental content and morphology. EDS analysis confirmed the presence of expected elements in the samples and confirmed the high doping rate of more than 180% of Zn ions in Ni ferrite. The evaluated particle sizes were determined to be 79.2 and 118.4 nm for zinc content of 0.25 and 0.75, respectively. The nearly spherical shape of the nanoparticles was shown in the transmission electron microscope (TEM). The magnetic moment, remanent, coercivity, and saturation magnetization were calculated by using vibrating sample magnetometer (VSM) results. The saturation magnetization magnitudes showed the influence of cation distribution.
{"title":"Synthesis of Nickel-Zinc Ferrite Nanoparticles by the Sol-Gel Auto-Combustion Method: Study of Crystal Structural, Cation Distribution, and Magnetic Properties","authors":"S. Hasan, B. Azhdar","doi":"10.1155/2022/4603855","DOIUrl":"https://doi.org/10.1155/2022/4603855","url":null,"abstract":"Spinel ferrite nanocomposites of Ni1–xZnxFe2O4 (x = 0.25 and 0.75) were synthesized by sol-gel auto-combustion and annealed between 250°C and 1000°C. A single-phase spinel structure was found through X-ray diffraction (XRD). The crystallite size is in the range of 17.55–66.98 nm, and lattice parameters are in the range of 8.351–8.434 Å. X-ray analysis revealed a slight shift of the peaks towards shorter angles when the zinc concentration increased from 0.25 to 0.75. XRD measurements revealed the metal ion distribution in the spinel ferrite system. For each sample, XRD data were used to compute structural characteristics such as lattice spacing, lattice constant, crystallite size, oxygen position parameter, tetrahedral and octahedral ionic radii, and bond lengths. Energy dispersive spectroscopy (EDS) spectra and field emission-electron scanning microscope (FESEM) were used to evaluate the elemental content and morphology. EDS analysis confirmed the presence of expected elements in the samples and confirmed the high doping rate of more than 180% of Zn ions in Ni ferrite. The evaluated particle sizes were determined to be 79.2 and 118.4 nm for zinc content of 0.25 and 0.75, respectively. The nearly spherical shape of the nanoparticles was shown in the transmission electron microscope (TEM). The magnetic moment, remanent, coercivity, and saturation magnetization were calculated by using vibrating sample magnetometer (VSM) results. The saturation magnetization magnitudes showed the influence of cation distribution.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2022-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78204990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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