Open AccessDensity functional theory study on the structure and electronicproperties of Aun Sc3 (n =1—7) clusters
Author(s) -
Ge Gui-Xian,
Hongxia Yan,
Qun Jing,
Jianjun Zhang
Publication year - 2011
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.60.033101
Subject(s) - density functional theory , shell (structure) , materials science , block (permutation group theory) , electronic structure , atomic physics , molecular physics , physics , condensed matter physics , quantum mechanics , geometry , mathematics , composite material
Geometric structures of Aun Sc3 (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 3D structure of AunSc 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.