Regresar

A perturbatively corrected tight-binding method with hybridization: Application to gold nanoparticles

Abstract:

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, Aun, with Density Functional Theory calculations. © 2010 Elsevier B.V. All rights reserved.