Computational Analysis of Au-Si Nanoalloy Clusters: A DFT Approach

Prabhat Ranjan1, Tanmoy Chakraborty2*, Ajay Kumar1

1- Department of Mechatronics
2- Department of Chemistry, Manipal University Jaipur, India-303007

Due to large applications in the field of science and engineering, study of group 11 elements doped with Si and Ge is very much popular. A deep insight is required to explore the fundamental properties of these particular type of compounds. The nanoalloy clusters formed between gold and silicon has gained a lot of interest due to their potential applications in the field of radiotherapy, imaging of cancer cells, microelectronics and jewelry industries. In this study, electronic and optical properties of Si doped Au nanoalloy clusters have been investigated within the theoretical frame of first principle investigation with exchange correlation function of Generalized-Gradient Approximation (GGA). The nanoalloy cluster, Au4Si shows the highest HOMO-LUMO gap of 3.3 eV, making it highly stable cluster in this molecular system. The computed HOMO-LUMO gap shows interesting odd-even oscillation behavior, indicating that even numbered clusters shows higher stability as compare to the odd numbered clusters.

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