MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Geometries and Electronic Structures of Alkaline Earth Auride Clusters, Au4M (M=Mg, Ca, Sr, Ba)
Fabio Pichierri
Author information
JOURNAL FREE ACCESS

2008 Volume 49 Issue 11 Pages 2437-2440

Details
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.

Content from these authors
© 2008 The Japan Institute of Metals and Materials
Previous article Next article
feedback
Top