Structure of Small Gold Clusters with Si Doping Using DFT (Au_nSi, n=1-10, 19)

Abstract:

The structures of silicon doped gold clusters Au_nSi (n = 1-10 and 19) have been investigated using first principle calculations based on density functional theory (DFT). Calculations indicate that the stability of a gold cluster increases with the introduction of a Si atom. In all the low lying geometries, Si prefers peripheral positions. For every ground state configuration with n > 3 (n = 6 and 9 being exceptions) Si has tetra-coordination. In almost all of the tetra coordinated geometries the coordination unit including Si, is in the form of a square pyramid with gold atoms forming the square base. Electronic properties such as HOMO-LUMO gap, ionization potential and electron affinity have also been calculated and support the relative stability of clusters with even n. The study of Au₂₀ cage doped with Si atom has been done .Similar to smaller Si doped gold clusters; the Si atom prefers an exohedral position. The doping of Si atom has enhanced the stability and chemical reactivity of Au₂₀ cluster.

• Periodical: Journal of Nano Research (Volume 24)
• Pages: 203-212
• DOI: https://doi.org/10.4028/www.scientific.net/JNanoR.24.203
• Online since: September 2013
• Authors: Priyanka Priyanka, Sumali Bansal, Keya Dharamvir
• Keywords: DFT, Electronic Properties, Silicon Doped Gold Clusters, Stability, Structure

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