A Density Functional Study of Bare and Hydrogenated Platinum Clusters
Abstract
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters. The minimum-energy structures, binding energies, relative stabilities, vibrational frequencies and the highest occupied and lowest unoccupied molecular-orbital gaps of Pt_nH_m (n=1-5, m=0-2) clusters are calculated and compared with previously studied pure platinum and hydrogenated platinum clusters. We investigate any magic behavior in hydrogenated platinum clusters and find that Pt_4H_2 is more stable than its neighboring sizes. Our results do not agree with a previous conclusion that 3D geometries of Pt tetramer and pentamer are unfavored. On the contrary, the lowest energy structure of Pt_4 is found to be a distorted tetrahedron and that of Pt_5 is found to be a bridge site capped tetrahedron which is a new global minimum for Pt_5 cluster. The successive addition of H atoms to Pt_n clusters leads to an oscillatory change in the magnetic moment of Pt_3 - Pt_5 clusters.
Keywords
Cite
@article{arxiv.physics/0602021,
title = {A Density Functional Study of Bare and Hydrogenated Platinum Clusters},
author = {Ali Sebetci},
journal= {arXiv preprint arXiv:physics/0602021},
year = {2009}
}