Atomic and electronic structures of AuSin (n = 1-16) clusters: A first-principles study

Issue Date

2-2010

Abstract

The structures of AuSin (n = 1-16) clusters are investigated systematically using first-principles calculations. The lowest energy isomers exhibit a preference toward an exohedral rather than endohedral structure. Our studies suggest that AuSin clusters with n = 5 and 10 are relatively stable isomers. We observed no significant alteration in the cluster's inner core structure for sizes n = 6, 7, 10, 11, 12, 14, and 15 in the presence of doping. Moreover, an analysis of the fragmentation energies is presented in detail. Our studies further indicate that doping of an Au atom significantly decreases the gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for n > 7. Additionally, we report on similar results obtained for CuSin (n = 1-16) and AgSin (n = 14, 15, and 16) and compare them with those of AuSin clusters. Next, the low energy isomers for certain sizes of CuSin (n = 10-16) clusters are selected for further optimizations using the Gaussian 03 package. We found that for CuSin (n = 12-16), the endohedral isomers have lower energies than their exohedral counterparts, consistent with a recent study by Janssens et al. [Phy.Rev.lett.99,063401(2007)] in which a similar trend was observed. © 2010 THE PHYSICAL SOCIETY OF THE REPUBLIC OF CHINA.

Source or Periodical Title

Chinese Journal of Physics

ISSN

0577-9073

Volume

48

Issue

1

Page

82-103

Document Type

Article

Language

English

Digital Copy

yes

Link to Full Text

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