物理学报2011，Vol.60Issue(3)：176-182,7.
密度泛函理论对AunSc3(n=1-7)团簇结构和性质的研究
Density functional theory study on the structure and electronic properties of Aun Sc3 (n = 1-7) clusters
摘要
Abstract
Geometric structures of AunSc3 ( n = 1-7 ) clusters are optimized by using the generalized gradient approximation (GGA) density functional theory. Energy, vibrational frequency and electronic properties have been calculated. The 3 D structure of Aun Sc appears earlier than that of Aun. The triangle bipyramid structure of Au2Sc3 is a building block for larger AunSc3 of n ≤ 7. Furthermore, the investigation on the second-order difference shows that the clusters with even Au atoms have enhanced stabilities, which may be due to the electron shell effects.关键词
AunSc3团簇/几何结构/电子性质Key words
AunSc3 clusters/ geometries/ electronic properties引用本文复制引用
葛桂贤,闫红霞,井群,张建军..密度泛函理论对AunSc3(n=1-7)团簇结构和性质的研究[J].物理学报,2011,60(3):176-182,7.基金项目
石河子大学高层次人才启动基金(批准号:RCZX200747)资助的课题. （批准号:RCZX200747）
