Using first-principles calculations, we studied the interaction of methanol with the Pt（100） surface based on generalized gradient approximation. We found that top sites of Pt（100） surface are the favored adsorpti...Using first-principles calculations, we studied the interaction of methanol with the Pt（100） surface based on generalized gradient approximation. We found that top sites of Pt（100） surface are the favored adsorptive positions in energy, and methanol molecule interacts with the Pt surface through oxygen atoms. Moreover, we also explored the possible dissociation pathways of methanol on the Pt surface, and suggested that the products of dissociation can be controlled by the external manipulation.展开更多
The photoabsorption spectra have been calculated for Sis and SilO （n ≤ 5） clusters using time-dependent density-function theory. Our studies suggest that Sin-1 O clusters are relatively stable than those of corresp...The photoabsorption spectra have been calculated for Sis and SilO （n ≤ 5） clusters using time-dependent density-function theory. Our studies suggest that Sin-1 O clusters are relatively stable than those of corresponding Sis clusters. Moreover, substantial differences are observed among the absorption spectra of different molecules in the energy region （0 - 8 eV）. Comparing two different exchange-correlation potentials, local-density and generalized-gradient approximations, both calculated optical spectra present the same spectral feature.展开更多
The effects of hydrostatic pressure of SrWeO3 are investigated by means of generalized gradient approximation （GGA） plus on-site Coulomb interaction corrections （GGA＋U） method within the framework of density func...The effects of hydrostatic pressure of SrWeO3 are investigated by means of generalized gradient approximation （GGA） plus on-site Coulomb interaction corrections （GGA＋U） method within the framework of density functional theory （DFT）. Magnetic phase diagrams and structural parameters of SrTcO3 as a function of pressure are predicted. The magnetic ground state of SrTcO3 is found to keep in a G-type antiferromagnetic （G-AFM） structure under the pressure varying from 0 to 100 GPa. With the increase of the pressure, magnetic exchange energy increases, indicating a higher magnetic ordering temperature for SrTcO3 under a larger pressure. Besides the volume of the unit cell, lattice constants, and the bond length, the angles between typical Tc-O-Tc and Sr-O-Sr also decrease with the pressure, leading to strong structural distortions. Very obvious displace- ments of Sr and O atoms are observed under the pressure. Our work provides necessary understanding on electronic structures of SrTcO3 under high pressures.展开更多
文摘Using first-principles calculations, we studied the interaction of methanol with the Pt（100） surface based on generalized gradient approximation. We found that top sites of Pt（100） surface are the favored adsorptive positions in energy, and methanol molecule interacts with the Pt surface through oxygen atoms. Moreover, we also explored the possible dissociation pathways of methanol on the Pt surface, and suggested that the products of dissociation can be controlled by the external manipulation.
基金supported by the National Natural Science Foundation of China and China Academy of Engineering Physics under Grant No. 10676025 (NSAF)
文摘The photoabsorption spectra have been calculated for Sis and SilO （n ≤ 5） clusters using time-dependent density-function theory. Our studies suggest that Sin-1 O clusters are relatively stable than those of corresponding Sis clusters. Moreover, substantial differences are observed among the absorption spectra of different molecules in the energy region （0 - 8 eV）. Comparing two different exchange-correlation potentials, local-density and generalized-gradient approximations, both calculated optical spectra present the same spectral feature.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10904104 and 11164026)the High Performance Computing Center of Suzhou University of Science and Technology(SUST)
文摘The effects of hydrostatic pressure of SrWeO3 are investigated by means of generalized gradient approximation （GGA） plus on-site Coulomb interaction corrections （GGA＋U） method within the framework of density functional theory （DFT）. Magnetic phase diagrams and structural parameters of SrTcO3 as a function of pressure are predicted. The magnetic ground state of SrTcO3 is found to keep in a G-type antiferromagnetic （G-AFM） structure under the pressure varying from 0 to 100 GPa. With the increase of the pressure, magnetic exchange energy increases, indicating a higher magnetic ordering temperature for SrTcO3 under a larger pressure. Besides the volume of the unit cell, lattice constants, and the bond length, the angles between typical Tc-O-Tc and Sr-O-Sr also decrease with the pressure, leading to strong structural distortions. Very obvious displace- ments of Sr and O atoms are observed under the pressure. Our work provides necessary understanding on electronic structures of SrTcO3 under high pressures.
