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Structure and bonding of Au5M (M=Na, Mg, Al, Si, P, and S) clusters
Physical Review B
  • Chiranjib Majumder, Bhabha Atomic Research Center
  • Anil K. Kandalam, Virginia Commonwealth University
  • Puru Jena, Virginia Commonwealth University
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Originally published by the American Physical Society at:

Date of Submission
May 2015

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.

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.
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VCU Physics Publications
Citation Information
Chiranjib Majumder, Anil K. Kandalam and Puru Jena. "Structure and bonding of Au5M (M=Na, Mg, Al, Si, P, and S) clusters" Physical Review B Vol. 74 Iss. 20 (2006)
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