Browsing Theoretical and Applied Physics by Subject "Dr. Somesh Kumar Bhattacharya"

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First Principle Study: Absorption of Molecular Hydrogen Sulphide on Gold Clusters

Igunbor, Emmanuel (2009-11-13)

We present theoretical results of the study of H 2 S adsorption on gold cluster Au n (n = 1, 5) using density functional theory with Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy functional. Minimum energy ...