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Virginia Commonwealth University
AUGMENTED-WAVE METHOD; SIMPLE METAL-CLUSTERS; BIMETALLIC CLUSTERS; GOLD CLUSTERS; CHEMISTRY; PSEUDOPOTENTIALS; ABUNDANCES; STABILITY; MOLECULES; CATIONS
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Structure And Bonding Of Au5m (M=Na, Mg, Al, Si, P, And S) Clusters, Chiranjib Majumder, Anil K. Kandalam, Puru Jena
Structure And Bonding Of Au5m (M=Na, Mg, Al, Si, P, And S) Clusters, Chiranjib Majumder, Anil K. Kandalam, Puru Jena
Physics Publications
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 …