Chemical Physics Letters, Vol.503, No.1-3, 171-175, 2011
A perturbatively corrected tight-binding method with hybridization: Application to gold nanoparticles
We introduce a non-self-consistent energy correction that is based on the fluctuation of the density into the tight-binding method to show that a parameterization derived only from crystal electronic structure data can describe the ground state structures of small clusters containing noble metal atoms and the turnover from a planar to a nonplanar structure. The efficiency and robustness of the method is illustrated by comparing the resulting corrected and uncorrected global minimum energy configurations of neutral gold clusters, Au-n' with Density Functional Theory calculations. (C) 2011 Elsevier B. V. All rights reserved.