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Theoretical studies on the structure and electronic properties of cubic gold nanoclusters
Author(s) -
Majumdar D.,
Roszak Szczepan,
Leszczynski Jerzy
Publication year - 2012
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.21640
Subject(s) - nanoclusters , materials science , conductance , particle (ecology) , electronic structure , density functional theory , cubic crystal system , nanotechnology , statistical physics , computational chemistry , chemical physics , condensed matter physics , chemistry , physics , oceanography , geology
Abstract A multi‐scale approach involving molecular mechanics , semi‐empirical and density functional techniques have been carried out on the cubic gold nanoclusters (Au n , 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