dorsal/arxiv
View SchemaA Density Functional Study of Bare and Hydrogenated Platinum Clusters
| Authors | Ali Sebetci |
|---|---|
| Categories | |
| ArXiv ID | physics/0602021 |
| URL | https://arxiv.org/abs/physics/0602021 |
| DOI | 10.1016/j.chemphys.2006.09.037 |
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.
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"abstract": "We perform density functional theory calculations using Gaussian\natomic-orbital methods within the generalized gradient approximation for the\nexchange and correlation to study the interactions in the bare and hydrogenated\nplatinum clusters. The minimum-energy structures, binding energies, relative\nstabilities, vibrational frequencies and the highest occupied and lowest\nunoccupied molecular-orbital gaps of Pt_nH_m (n=1-5, m=0-2) clusters are\ncalculated and compared with previously studied pure platinum and hydrogenated\nplatinum clusters. We investigate any magic behavior in hydrogenated platinum\nclusters and find that Pt_4H_2 is more stable than its neighboring sizes. Our\nresults do not agree with a previous conclusion that 3D geometries of Pt\ntetramer and pentamer are unfavored. On the contrary, the lowest energy\nstructure of Pt_4 is found to be a distorted tetrahedron and that of Pt_5 is\nfound to be a bridge site capped tetrahedron which is a new global minimum for\nPt_5 cluster. The successive addition of H atoms to Pt_n clusters leads to an\noscillatory change in the magnetic moment of Pt_3 - Pt_5 clusters.",
"arxiv_id": "physics/0602021",
"authors": [
"Ali Sebetci"
],
"categories": [
"physics.atm-clus",
"physics.chem-ph"
],
"doi": "10.1016/j.chemphys.2006.09.037",
"title": "A Density Functional Study of Bare and Hydrogenated Platinum Clusters",
"url": "https://arxiv.org/abs/physics/0602021"
},
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