Computational study of AuSi{sub n} (n=1-9) nanoalloy clusters invoking DFT based descriptors
- Department of Mechatronics, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India)
- Department of Chemistry, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India)
Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSi{sub n} (n=1-9) nanoalloy clusters in the theoretical frame of the B3LYP exchange correlation. The experimental properties of AuSi{sub n} (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.
- OSTI ID:
- 22591086
- Journal Information:
- AIP Conference Proceedings, Vol. 1724, Issue 1; Conference: ETMN-2015: 2. international conference on emerging technologies: Micro to nano 2015, Rajasthan (India), 24-25 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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