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Theoretical studies on the structure and electronic properties of cubic gold nanoclusters

Authors

  • D. Majumdar,

    1. Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, U.S.A.
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  • Szczepan Roszak,

    1. Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw, Poland
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  • Jerzy Leszczynski

    Corresponding author
    1. Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, U.S.A.
    • Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, U.S.A..
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Abstract

A multi-scale approach involving molecular mechanics, semi-empirical and density functional techniques have been carried out on the cubic gold nanoclusters (Aun, n = 63, 126, 252, 504, 756, 1008, 1260, 1512, 1764 and 2016) to monitor their structural and electronic properties. Definite correlations have been found to connect the ionisation potentials, conductance and absorption properties of such clusters with their shapes and sizes. Analytical equations are developed based on three-dimensional particle in a box model to explain the validity of such correlations. © 2012 Canadian Society for Chemical Engineering

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