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

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Ranjan, P.^1 ; Kumar, A.^1 ; Chakraborty, T.^2

Department of Mechatronics Engineering, Manipal University Jaipur, Dehmikalan, Jaipur

303007, India^1

Department of Chemistry, Manipal University Jaipur, Dehmikalan, Jaipur

303007, India^2

关键词: Computational studies;    Density functionals;    DFT-based descriptors;    Electronic and optical properties;    Electrophilicity index;    Generalized gradient approximations;    Gold clusters;    HOMO-LUMO gaps;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012045/pdf
DOI  :  10.1088/1742-6596/759/1/012045

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

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.