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, Au n , with Density Functional Theory calculations.