Computational Investigation of Ge Doped Au Nanoalloy Clusters: A DFT Study

International Conference on Advances in Materials and Manufacturing Applications 2016

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 investigation;    DFT-based descriptors;    Electronic and optical properties;    Electrophilicity index;    Exchange-correlation functionals;    Global Descriptors;    Indispensable tools;    Regression coefficient;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/149/1/012172/pdf
DOI  :  10.1088/1757-899X/149/1/012172

来源: IOP

【 摘 要 】

In this study, electronic and optical properties of AunGe (n=1-9) nanoalloy clusters are systematically investigated in terms of the Density Functional Theory (DFT) with the Becke, three parameter, Lee-Yang-Parr (B3LYP) exchange correlation functional. Conceptual DFT based global descriptors have turned to be indispensable tools for correlating the experimental properties of compounds. In this study, experimental properties of AunGe (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Global Hardness (n), Global Softness (S), Electronegativity (x) and Electrophilicity Index (ra). Our computed bond length exhibits a close agreement with experimental data. The high value of regression coefficient between global softness and HOMO-LUMO gap supports and validates our predicted model.