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Volume 5, Issue 3
Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$

Saurabh Pandey, Ambrish Kumar Srivastava, Anoop Pandey & Neeraj Misra

DOI: 10.4208/jams.040214.062114a

J. At. Mol. Sci., 5 (2014), pp. 231-237.

Published online: 2014-05

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  • 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.

  • Keywords

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

  • AMS Subject Headings

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COPYRIGHT: © Global Science Press

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@Article{JAMS-5-231, author = {Pandey , SaurabhSrivastava , Ambrish KumarPandey , Anoop and Misra , Neeraj}, title = {Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2014}, volume = {5}, number = {3}, pages = {231--237}, 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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.040214.062114a}, url = {http://global-sci.org/intro/article_detail/jams/8308.html} }
TY - JOUR T1 - Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$ AU - Pandey , Saurabh AU - Srivastava , Ambrish Kumar AU - Pandey , Anoop AU - Misra , Neeraj JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 231 EP - 237 PY - 2014 DA - 2014/05 SN - 5 DO - http://doi.org/10.4208/jams.040214.062114a UR - https://global-sci.org/intro/article_detail/jams/8308.html KW - atomic clusters, stability, density functional theory (DFT). AB -

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.

Pandey , SaurabhSrivastava , Ambrish KumarPandey , Anoop and Misra , Neeraj. (2014). Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$. Journal of Atomic and Molecular Sciences. 5 (3). 231-237. doi:10.4208/jams.040214.062114a
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