Details

Autor(en) / Beteiligte

• Ranjan, P.
• Kumar, A.
• Chakraborty, T.

Titel

Computational Study of AumSin (m+n=2-6) Nanoalloy Clusters Invoking Density Functional Based Descriptors

Ist Teil von

• Journal of physics. Conference series, 2016-10, Vol.759 (1)

Ort / Verlag

Bristol: IOP Publishing

Erscheinungsjahr

2016

Link zum Volltext

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• In this study, electronic and optical properties of AumSin (m+n=2-6) nanoalloy clusters are systematically investigated in terms of the Density Functional Theory (DFT) with the generalized gradient approximation (GGA). Conceptual DFT based global theoretical descriptors have been used to reveal experimental properties qualitatively. In this venture, experimental properties of AumSin (m+n=2-6) nanoalloy clusters are correlated in terms of dFt based descriptors viz. HOMO-LUMO gap, Global Hardness (η), Global Softness (S), Electronegativity (χ) and Electrophilicity Index (ω). Our computed bond length of this silicon- gold cluster exhibits a close agreement with experimental bond length. Regression analysis has been done in terms of correlation between our computed descriptors and their experimental counterpart.