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 DMol3 in the generalized gradient approximati...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 DMol3 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 Mon （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
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 DMol3 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 Mon （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.
