MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Geometries and Electronic Structures of Alkaline Earth Auride Clusters, Au4M (M=Mg, Ca, Sr, Ba)
Fabio Pichierri
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2008 Volume 49 Issue 11 Pages 2437-2440

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Abstract

Using density functional theory calculations we have investigated the geometries and electronic structures of a series of neutral alkaline earth auride clusters with chemical formula Au4M, with M=Mg, Ca, Sr, and Ba. These clusters are formally made of an Au42− unit and a doubly-charged M2+ cation. Of the three geometries investigated herein, namely planar, square-pyramidal, and lantern-type geometry, the planar structure is the most energetically favored. Because all structures are characterized by positive vibrational frequencies, these clusters represent local minima on the corresponding potential energy hypersurface.

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© 2008 The Japan Institute of Metals and Materials
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