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HomeKey Engineering MaterialsKey Engineering Materials Vol. 777A DFT Study of Vanadium Doped Gold Nanoalloy...

A DFT Study of Vanadium Doped Gold Nanoalloy Clusters

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Abstract:

The electronic and optical properties of Au_nV (n=1-8) nanoalloy clusters have been investigated invoking Density Functional Theory (DFT) based descriptors. Conceptual DFT based global descriptors have been used to exhibit experimental properties qualitatively. In this report, the experimental properties of Au_nV (n=1-8) nanoalloy clusters are correlated in terms of DFT based descriptors viz., HOMO-LUMO energy gap, Hardness, Softness, Electronegativity, Electrophilicity Index and Dipole Moment. The doping of single vanadium atom in gold clusters enhances the stability of gold clusters and also display pronounced odd-even oscillation behaviors. The computed bond length of instant clusters are numerically close with experimental data. The linear regression analysis has been done in terms of correlation between our computed descriptors and their experimental counterparts.

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Advanced Materials and Engineering Materials VII

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Periodical:

Key Engineering Materials (Volume 777)

Pages:

183-189

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.777.183

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Online since:

August 2018

Authors:

Prabhat Ranjan, Tanmoy Chakraborty*

Keywords:

Density Functional Theory, Electronic Properties, Hardness, HOMO-LUMO Gap, Nanoalloy Clusters, Odd-Even Oscillation

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© 2018 Trans Tech Publications Ltd. All Rights Reserved

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