title: First-principles study of AuC60 clusters.
abstract: Au atom has five patterns to form exdohedral AuC60 complexes. In this study we performed extensive density functional theory calculations on the five isomers to compare their geometrical and electronic properties. The one-fold bonding is found energetically more favorable than the commonly studied five- or six-fold bonding at all levels of theory conducted in this study. Comparisons with anionic and cationic AuC60, HAuC60 and MC60 (M = Li, Na, K, Cu, Ag) systems are made to illustrate their stability-structure correlations. Similar interaction patterns are adopted by HAuC60 and charged AuC60, while different patterns are found for alkali metal C60 complexes.
authors.affiliation: Department of Chemical Engineering, Sichuan University, Chengdu 610065, China.
authors.forename: Qun
authors.initials: Q
authors.lastname: Zeng
authors.forename: Xiang
authors.initials: X
authors.lastname: Chu
authors.forename: Xin
authors.initials: X
authors.lastname: Wang
authors.forename: Mingli
authors.initials: M
authors.lastname: Yang