Density functional theory (DFT) calculations are employed to investigate the structural and electronic properties of MoS6- and MoS6 clusters. Generalized Koopmans' theorem is applied to predict the vertical detach...Density functional theory (DFT) calculations are employed to investigate the structural and electronic properties of MoS6- and MoS6 clusters. Generalized Koopmans' theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra (PES). Intriguingly, the terminal S2- , polysulfide S22- and S32- ligands simultaneously emerge in the lowest-energy structure of MoS6 . Molecular orbital analyses are performed to analyze the chemical bonding in MoS6-/0 clusters and elucidate their structural and electronic properties.展开更多
This paper investigates the lowest-energy structures,stabilities and electronic properties of (BAs) n clusters (n=1-14) by means of the density-functional theory.The results show that the lowest-energy structures unde...This paper investigates the lowest-energy structures,stabilities and electronic properties of (BAs) n clusters (n=1-14) by means of the density-functional theory.The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n=4.With the increase of the cluster size (n 6),the (BAs) n clusters tend to adopt cage-like structures,which can be considered as being built from B 2 As 2 and six-membered rings with B-As bond alternative arrangement.The binding energy per atom,second-order energy differences,vertical electron affinity and vertical ionization potential are calculated and discussed.The caculated HOMO-LUMO gaps reveal that the clusters have typical semiconductor characteristics.The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.展开更多
The general features of the geometries and electronic properties for 3d,4d,and 5d transition-metal atom doped Au 6 clusters are systematically investigated by using relativistic all-electron density functional theory ...The general features of the geometries and electronic properties for 3d,4d,and 5d transition-metal atom doped Au 6 clusters are systematically investigated by using relativistic all-electron density functional theory in the generalized gradient approximation(GGA).A number of structural isomers are considered to search the lowest-energy structures of M@Au 6 clusters(M=3d,4d and 5d transition-metal atoms),and the transition metal atom locating in the centre of an Au 6 ring is found to be in the ground state for all the M@Au 6 clusters.All doped clusters,expect for Pd@Au 6,show large relative binding energies compared with a pure Au 7 cluster,indicating that doping by 3d,4d,5d transition-metal atoms could stabilize the Au 6 ring and promote the formation of a new binary alloy cluster.展开更多
The lowest-energy structures and the electronic properties of Mo2nNn(n=1-5) clusters have been studied by using the density functional theory(DFT) simulating package DMol 3 in the generalized gradient approximation(GG...The lowest-energy structures and the electronic properties of Mo2nNn(n=1-5) clusters have been studied by using the density functional theory(DFT) simulating package DMol 3 in the generalized gradient approximation(GGA).The resulting equilibrium geometries show that the lowest-energy structures are dominated by central cores which correspond to the ground states of Mo n(n = 2,4,6,8,10) clusters and nitrogen atoms which surround these cores.The average binding energy,the adiabatic electron affinity(AEA),the vertical electron affinity(VEA),the adiabatic ionization potential(AIP) and the vertical ionization potential(VIP) of Mo2nNn(n=1-5) clusters have been estimated.The HOMO-LUMO gaps reveal that the clusters have strong chemical activities.An analysis of Mulliken charge distribution shows that charge-transfer moves from Mo atoms to N atoms and increases with cluster size.展开更多
Density functional theory(DFT) and coupled cluster theory(CCSD(T)) calculations were employed to investigate the structural and electronic properties of Nb S_6^- and Nb S_6 clusters. Generalized Koopmans' theorem ...Density functional theory(DFT) and coupled cluster theory(CCSD(T)) calculations were employed to investigate the structural and electronic properties of Nb S_6^- and Nb S_6 clusters. Generalized Koopmans' theorem was applied to predict the vertical detachment energies and simulate the photoelectron spectra(PES). The current study indicated that various types of sulfur ligands(i.e., S^(2-), S^(2-), S_2^(2-) and S_3^(2-)) were presented in the lowest-energy structures of Nb S_6^(-/0). The ground-state structure of Nb S_6^- is shown to be Cs(~1A') symmetry with a terminal S^(2-), a side-on bound S_2^(2-) and a S_3^(2-) ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS_6^(-/0) clusters and elucidate their structural and electronic properties.展开更多
基金Supported by the National Natural Science Foundation of China (21171039, 21073035, 21071031 and 90922022)National Science Foundation for Fostering Talents in Basic Research of the National Natural Science Foundation of China (J1103303)Foundation of Fuzhou University (0460-022342 and 0041-600616)
文摘Density functional theory (DFT) calculations are employed to investigate the structural and electronic properties of MoS6- and MoS6 clusters. Generalized Koopmans' theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra (PES). Intriguingly, the terminal S2- , polysulfide S22- and S32- ligands simultaneously emerge in the lowest-energy structure of MoS6 . Molecular orbital analyses are performed to analyze the chemical bonding in MoS6-/0 clusters and elucidate their structural and electronic properties.
基金supported by the National Natural Science Foundation of China (Grant No. 10964012)the Priority Subject Program for Theoretical Physics of Xinjiang Normal University and the Fund of the Education Department of Xinjiang Uygur Autonomous Region of China (Grant No. xjedu2009i27)the Science and Technology Innovation Foundation for Graduate Students of Xinjiang Normal University (Grant No. 20101205)
文摘This paper investigates the lowest-energy structures,stabilities and electronic properties of (BAs) n clusters (n=1-14) by means of the density-functional theory.The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n=4.With the increase of the cluster size (n 6),the (BAs) n clusters tend to adopt cage-like structures,which can be considered as being built from B 2 As 2 and six-membered rings with B-As bond alternative arrangement.The binding energy per atom,second-order energy differences,vertical electron affinity and vertical ionization potential are calculated and discussed.The caculated HOMO-LUMO gaps reveal that the clusters have typical semiconductor characteristics.The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.
文摘The general features of the geometries and electronic properties for 3d,4d,and 5d transition-metal atom doped Au 6 clusters are systematically investigated by using relativistic all-electron density functional theory in the generalized gradient approximation(GGA).A number of structural isomers are considered to search the lowest-energy structures of M@Au 6 clusters(M=3d,4d and 5d transition-metal atoms),and the transition metal atom locating in the centre of an Au 6 ring is found to be in the ground state for all the M@Au 6 clusters.All doped clusters,expect for Pd@Au 6,show large relative binding energies compared with a pure Au 7 cluster,indicating that doping by 3d,4d,5d transition-metal atoms could stabilize the Au 6 ring and promote the formation of a new binary alloy cluster.
基金Project supported by the Science and Technology Innovation Foundation for Graduate Students of Xinjiang Normal University,China (Grant No. 20091205)the Xinjiang Normal University Priority Developing Discipline Foundation,Chinathe National Natural Science Foundation of China (Grant No. 10964012)
文摘The lowest-energy structures and the electronic properties of Mo2nNn(n=1-5) clusters have been studied by using the density functional theory(DFT) simulating package DMol 3 in the generalized gradient approximation(GGA).The resulting equilibrium geometries show that the lowest-energy structures are dominated by central cores which correspond to the ground states of Mo n(n = 2,4,6,8,10) clusters and nitrogen atoms which surround these cores.The average binding energy,the adiabatic electron affinity(AEA),the vertical electron affinity(VEA),the adiabatic ionization potential(AIP) and the vertical ionization potential(VIP) of Mo2nNn(n=1-5) clusters have been estimated.The HOMO-LUMO gaps reveal that the clusters have strong chemical activities.An analysis of Mulliken charge distribution shows that charge-transfer moves from Mo atoms to N atoms and increases with cluster size.
基金supported by the National Natural Science Foundation of China(21301030,21371034 and 21373048)the Natural Science Foundation of Fujian Province for Distinguished Young Investigator(2013J06004)Foundation of Fuzhou University(2012-XY-6)
文摘Density functional theory(DFT) and coupled cluster theory(CCSD(T)) calculations were employed to investigate the structural and electronic properties of Nb S_6^- and Nb S_6 clusters. Generalized Koopmans' theorem was applied to predict the vertical detachment energies and simulate the photoelectron spectra(PES). The current study indicated that various types of sulfur ligands(i.e., S^(2-), S^(2-), S_2^(2-) and S_3^(2-)) were presented in the lowest-energy structures of Nb S_6^(-/0). The ground-state structure of Nb S_6^- is shown to be Cs(~1A') symmetry with a terminal S^(2-), a side-on bound S_2^(2-) and a S_3^(2-) ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS_6^(-/0) clusters and elucidate their structural and electronic properties.
