Structures and relative stability of neutral gold clusters: Au_n (n=15–19)

Authors

• Satya S. Bulusu, University of Nebraska-LincolnFollow
• Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Document Type

Article

Date of this Version

10-1-2006

Comments

Published by American Institute of Physics. J. Chem. Physics 125, 154303 2006. ©2006 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

We performed a global-minimum search for low-lying neutral clusters (Au_n) in the size range of n=15–19 by means of basin-hopping method coupled with density functional theory calculation. Leading candidates for the lowest-energy clusters are identified, including four for Au₁₅, two for Au₁₆, three for Au₁₇, five for Au₁₈, and one for Au₁₉. For Au₁₅ and Au₁₆ we find that the shell-like flat-cage structures dominate the population of low-lying clusters, while for Au₁₇ and Au₁₈ spherical-like hollow-cage structures dominate the low-lying population. The transition from flat-cage to hollow-cage structure is at Au₁₇ for neutral gold clusters, in contrast to the anion counterparts for which the structural transition is at Au₁₆^- [S. Bulusu et al., Proc. Natl. Acad. Sci. U.S.A. 103, 8362 (2006)]. Moreover, the structural transition from hollow-cage to pyramidal structure occurs at Au₁₉. The lowest-energy hollow-cage structure of Au₁₇ (with C_2v point-group symmetry) shows distinct stability, either in neutral or in anionic form. The distinct stability of the hollow-cage Au₁₇ calls for the possibility of synthesizing highly stable core/shell bimetallic clusters M@Au₁₇ (M=group I metal elements).