Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$

Authors

  • Saurabh Pandey Department of Physics, University of Lucknow, Lucknow, India-226007
  • Ambrish Kumar Srivastava Department of Physics, University of Lucknow, Lucknow, India-226007
  • Anoop Pandey Department of Physics, Govt. Danteshwari P.G. College, Dantewada, Chhattisgarh, India
  • Neeraj Misra Department of Physics, University of Lucknow, Lucknow, India-226007

DOI:

https://doi.org/10.4208/jams.040214.062114a

Keywords:

atomic clusters, stability, density functional theory (DFT).

Abstract

Clusters are well known for their extensive applications in various fields as their properties are quite different from their bulk analog. In the present study, we have investigated various conformers of $Nb_nS_m (n,m=1, 2)$ clusters in their neutral as well as anionic and cationic states. Their stabilities are discussed by calculating binding energies per atom and fragmentation energies against dissociation to $S$ atom. The electronic properties are also explored for all the species.

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Published

2014-05-01

Issue

Vol. 5 No. 3 (2014)

Section

Articles