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Influence of Sn interaction on the structural evolution of Au clusters: A first principles study

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
543
Identifiers
DOI: 10.1016/j.cplett.2012.06.055

Abstract

Abstract Here we report the structural and electronic properties of AunSn (n=2–13) clusters by using pseudo-potential and LCAO–MO method. A comparison between the structures of Aun and AunSn clusters reveals that while Aun clusters favor planar isomers up to n=13, AunSn clusters follow a different trend; 3D structure for n=3 and 4, quasi planar in the size range n=5–11, and again 3D isomers from n=12 onwards. Enhanced contribution of Au p-orbital and significant charge transfer from Sn to the gold atoms is attributed for such interesting growth pattern of AunSn clusters.

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