Document Type
Article
Original Publication Date
2006
Journal/Book/Conference Title
Physical Review B
Volume
74
Issue
20
DOI of Original Publication
10.1103/PhysRevB.74.205437
Date of Submission
May 2015
Abstract
The atomic and electronic structure of Au5M (M=Na, Mg, Al, Si, P, S, and Au) clusters have been investigated using generalized gradient approximation to the density functional theory. Depending on the nature of interaction with different impurity elements a structural transition from planar to nonplanar configuration has been observed in Au5M. With the exception of S, impurities with p electrons (Al, Si, P) yield nonplanar geometries of Au5M clusters, while those with selectrons (Na, Mg) yield planar geometries. The properties of Au5Scluster are anomalous: The cluster not only has a planar geometry, but also is chemically most stable with the highest vertical ionization potential among all the clusters studied. The origin of these anomalous properties of Au5S cluster is attributed to the delocalization of electronic wave function associated with the highest occupied molecular orbital.
Rights
Majumder, C., Kandalam, A.K., Jena, P. Structure and bonding of Au5M (M=Na, Mg, Al, Si, P, and S) clusters. Physical Review B, 74, 205437 (2006). Copyright © 2006 American Physical Society.
Is Part Of
VCU Physics Publications
Comments
Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.74.205437