Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1)

doi:10.1063/1.473217

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27558

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题名:	Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1)
作者:	Ge, Q.;Hu, P.;King, D. A.;李明憲;Lee, M. H.;White, J. A.;Payne, M. C.
贡献者:	淡江大學物理學系
日期:	1997-01
上传时间:	2009-12-31 10:23:02 (UTC+8)
出版者:	American Institute of Physics (AIP)
摘要:	Ab initio total energy calculations using density functional theory with the generalized gradient approximation have been performed for the chemisorption of oxygen atoms on a Pt$100%-~131! slab. Binding energies for the adsorption of oxygen on different high-symmetry sites are presented. The bridge site is the most stable at a coverage of 0.5 ML, followed by the fourfold hollow site. The atop site is the least stable. This finding is rationalized by analyzing the ‘‘local structures’’ formed upon oxygen chemisorption. The binding energies and heats of adsorption at different oxygen coverages show that pairwise repulsive interactions are considerably stronger between oxygen atoms occupying fourfold sites than those occupying bridge sites. Analysis of the partial charge densities associated with Bloch states demonstrates that the O–Pt bond is considerably more localized at the bridge site. These effects cause a sharp drop in the heats of adsorption for oxygen on hollow sites when the coverage is increased from 0.25 to 0.5 ML. Mixing between oxygen p orbitals and Pt d orbitals can be observed over the whole metal d-band energy range.
關聯:	Journal of chemical physics 106(3), pp.1210-1215
DOI:	10.1063/1.473217
显示于类别:	[物理學系暨研究所] 期刊論文

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