Theoretical analysis: Electronic and optical properties of gold-silicon nanoalloy clusters

Abstract

Due to diverse applications in the field of science and engineering, the clusters formed between Gold and Silicon are attractive building blocks for future nano-scale and optical devices. It has remarkable catalytic, electronic, optical and magnetic properties. A number of experimental as well as theoretical researchers are actively involved into this research domain. Theoretical approach is very popular in terms of Density Functional Theory (DFT) to compute the electronic structure of matter. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nano compounds and composites. In this report, we have studied AunSi (n=1-8) nano alloy clusters. Generalized Gradient Approximation (GGA) with basis set LanL2DZ have been used in this analysis. The experimental properties of the AunSi (n=1-8) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap (eV), Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even oscillation behaviour, indicating that even numbered clusters possess higher stability in comparison with odd numbered clusters.