Competition among fcc-like, double-layered flat, tubular cage, and close-packed structural motifs for medium-sized Au n (n = 21-28) clusters.
Using density functional theory calculations, we compared four kinds of possible structural motifs of the medium-sized Aun (n = 21-28) clusters, i.e., fcc-like, double-layered flat, tubular cage, and close-packed. Our results show strong competition between those structural motifs in the medium-sized gold clusters. Aun (n = 21-23) adopt fcc-like structure owing to the high stability of tetrahedral Au20. A structural transition from fcc-like to tubular occurs at Au24, and the tubular motif continues at Au27 and Au28. Meanwhile, a double-layered flat structure was found at Au25, and a pyramid-based structure at Au26. The relationship between electronic properties and cluster geometry was also discussed.
Tian
Dongxu
D
Department of Chemistry, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China. tiandx@dlut.edu.cn
Zhao
Jijun
J
D004583:Electrons; D006046:Gold / Q000737:chemistry*; D011789:Quantum Theory
D006046:Gold