Electronic structure of H adsorbed on Pt13 clusters

Abstract

Electronic structures of Pt13 clusters and those adsorbed with hydrogen atoms based on the first principles calculations are studied for Pt13 clusters of icosahedral (Ih) symmetry, cuboctahedral (Oh) symmetry and the systems of 8,12,14,20 hydrogen atoms adsorbing to them. Calculations have been done by the self-consistent local density functional scheme using the norm-conserving pseudopotential in the linear combination of the atomic orbital method. The equilibrium distances of Pt–Pt and Pt–H are calculated. The electronic structures of H adsorbed on Pt clusters are turned out to be the shell structure of “the giant atom.” H-1s electrons fill n=1 shell of Pt13H cluster with Pt-6s electrons. The energy levels of shell-2d of naked Pt13 clusters and shell-n=3,4 states of H adsorbed Pt13 clusters, which come from H-1s antibonding are compared with experimental results of in situ x-ray absorption near-edge structure (XANES).