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DFT Study on Structure and Stability of GanNm+(n=1~8,m=1~2) Clusters
LI Enling, MA Hong, CHEN Guican, WANG xuewen
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2007, 24 (4):
480-486.
The B3LYP method of density functional theory(DFT) is used to optimize geometry configuration,stability and frequency calculation of GanN+(n=2~8) and GanN2+(n=1~7) cation clusters at the level of 6-31G*.Ground state of GanN+(n=2~8) and GanN2+(n=1~7) clusters are obtained.The geometry of clusters transforms from a planar structure to a spacial structure as cluster sizes of GanN+(n=2~8) and GanN2+(n=1~7) are increased to 6 and 7,respectively.Among GanN+(n=2~8) and GanN2+(n=1~7) cation clusters,Ga4N+,Ga6N+,Ga3N2+ and Ga5N2+ are stabler.
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