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Ab Initio study of small Germanium Sulphide Clusters, GenSm (n, m=1, 2) | Abstract
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Journal of Computational Methods in Molecular Design

Abstract

Ab Initio study of small Germanium Sulphide Clusters, GenSm (n, m=1, 2)

Author(s): Saurabh Pandey, Ambrish Kumar Srivastava and Neeraj Misra

In this study, the structures and electronic properties of simple prototype GenSm (n, m=1, 2) clusters are studied in their neutral, anionic and cationic states. The geometries of these small clusters are optimized by generalized gradient approximation. Their stabilities are discussed by calculating the binding energies per atom and fragmentation energies against dissociation to S atom. Various electronic parameters such as the HOMO– LUMO gap (band gap), electron affinity, ionization potential, chemical potential and chemical hardness are calculated and discussed.