Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-...Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.展开更多
NOx can cause severe environmental problems such as acid rain and photochemical smog,endangering human health and the living environment.Among them,NO pollution accounts for about 95%.NO can exist stably in the air fo...NOx can cause severe environmental problems such as acid rain and photochemical smog,endangering human health and the living environment.Among them,NO pollution accounts for about 95%.NO can exist stably in the air for a long time when the concentration is lower than the ppm level.Therefore,the conversion of low concentration of NO has attracted more and more attention.However,traditional physical or chemical methods are difficult to deal with low concentration of NO,having high requirements on equipment and being not cost‐effective.Semiconductor photocatalytic technology can convert low concentration of NO into non‐toxic products and reduce its harm.This work briefly surveys the commonly used materials,modification methods,and mechanisms for semiconductor photocatalytic conversion of low concentration of NO.In addition,the challenges and prospects of ppb level of NO treatment are also discussed,aiming to promote the development of semiconductor photocatalytic conversion of NO.展开更多
The adsorption of glucose molecule on single-walled carbon nanotubes(SWCNTs)is investigated by density functional theory calculations.Adsorption energies and equilibrium distances are evaluated,and glucose binding to ...The adsorption of glucose molecule on single-walled carbon nanotubes(SWCNTs)is investigated by density functional theory calculations.Adsorption energies and equilibrium distances are evaluated,and glucose binding to the typical semiconducting and metallic nanotubes with various diameters and chirality are compared.We also investigated the role of the structural defects on the adsorption capability of the SWCNTs.We could observe larger adsorption energies for the larger diameters semiconducting CNTs,while the story is paradoxical for the metallic CNTs.The obtained results reveal that the adsorption energy is significantly higher for nanotubes with higher chiral angles.Finally,the adsorption energies are calculated for defected nanotubes for various configurations such as glucose molecule approaching to the pentagon,hexagon,and heptagon sites in the tube surface.We find that the respected defects have a minor contribution to the adsorption mechanism of the glucose on SWNTs.The calculation of electron transfers and the density of states supports that the electronic properties of SWCNTs do not change significantly after the gluycose molecular adsorption.Consequently,one can predict that presence of glucose would neither modify the electronic structure of the SWCNTs nor direct to a change in the conductivity of the intrinsic nanotubes.展开更多
Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene v...Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene)derivatives(PPVs)with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.展开更多
基金Support by the National Natural Science Foundation of China under Grant No.10776022the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics and the Specialized Research Fund for the Doctoral Program of Higher Education under Grant No.20090181110080
文摘Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.
文摘NOx can cause severe environmental problems such as acid rain and photochemical smog,endangering human health and the living environment.Among them,NO pollution accounts for about 95%.NO can exist stably in the air for a long time when the concentration is lower than the ppm level.Therefore,the conversion of low concentration of NO has attracted more and more attention.However,traditional physical or chemical methods are difficult to deal with low concentration of NO,having high requirements on equipment and being not cost‐effective.Semiconductor photocatalytic technology can convert low concentration of NO into non‐toxic products and reduce its harm.This work briefly surveys the commonly used materials,modification methods,and mechanisms for semiconductor photocatalytic conversion of low concentration of NO.In addition,the challenges and prospects of ppb level of NO treatment are also discussed,aiming to promote the development of semiconductor photocatalytic conversion of NO.
文摘The adsorption of glucose molecule on single-walled carbon nanotubes(SWCNTs)is investigated by density functional theory calculations.Adsorption energies and equilibrium distances are evaluated,and glucose binding to the typical semiconducting and metallic nanotubes with various diameters and chirality are compared.We also investigated the role of the structural defects on the adsorption capability of the SWCNTs.We could observe larger adsorption energies for the larger diameters semiconducting CNTs,while the story is paradoxical for the metallic CNTs.The obtained results reveal that the adsorption energy is significantly higher for nanotubes with higher chiral angles.Finally,the adsorption energies are calculated for defected nanotubes for various configurations such as glucose molecule approaching to the pentagon,hexagon,and heptagon sites in the tube surface.We find that the respected defects have a minor contribution to the adsorption mechanism of the glucose on SWNTs.The calculation of electron transfers and the density of states supports that the electronic properties of SWCNTs do not change significantly after the gluycose molecular adsorption.Consequently,one can predict that presence of glucose would neither modify the electronic structure of the SWCNTs nor direct to a change in the conductivity of the intrinsic nanotubes.
基金supported by the National Natural Science Foundation of China(21274065,20804020,21001065)National Basic Research Program of China(2009CB930601)+1 种基金Natural Science Foundation of Jiangsu Province(BK2011751)A project funded by the priority academic program development of Jiangsu higher education institutions,and Scientific Re-search Foundation of Nanjing University of Posts and Telecommunications(NY210017,NY210046)
文摘Semi-empirical AM1 and ZINDO/S,as well as density function theory(DFT)method B3LYP/6-31G(d)quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene)derivatives(PPVs)with 10 and 11 phenylene rings in the backbone.The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps.The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra.It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-Visible range.
