Open AccessStructures and stabilities of AunXm(n+m=4，X=Cu, Al, Y) clusters
Author(s) -
王红艳,
李喜波,
唐永建,
谌晓洪,
王朝阳,
朱正和
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.3565
Subject(s) - mulliken population analysis , ionization energy , binding energy , cluster (spacecraft) , electron affinity (data page) , atomic physics , materials science , impurity , density functional theory , molecular orbital , homo/lumo , electron , ionization , electronic structure , doping , molecular physics , physics , computational chemistry , molecule , condensed matter physics , chemistry , ion , optoelectronics , quantum mechanics , computer science , programming language
The equilibrium geometries and electronic structure properties of mixed Aun Xm(n+m=4, X=Cu, Al, Y) have been obtained by using the B3LYP hybrid wh ich is based on non-local density functional theory method. The binding energies, ionization potential, electron affinity, the highest occupied molecular orbital ener gy level, lowest unoccupied molecular orbital energy level,and the energy gaps o f them have been calculated. By analyzing the properties of electrons using the Mulliken population method, it is concluded that impurity increases the stabilit ies of Au cluster. When Cu, Al and Y doped in Au4 cluster, the energy gaps reduce and the binding energies increase.