Electron delocalization in heterogeneous AunHm systems

Abstract

We studied the size effects in homogeneous Au_n nanoclusters (n = 11–21, 31–37) and a heterogeneous “planar” Au_nH_m nanocluster (n = 13, 31, m = 1–12, 1–6) by computer simulation in the electron density functional approximation. The correlation between the features of size effects on the physicochemical properties of heterogeneous Au_nH_m nanoclusters and a sequence of electronic magic numbers demonstrates a delocalized nature of occupied electronic states with near-Fermi energy.