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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