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论文类型：期刊论文

发表时间：2009-02-01

发表刊物：JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物：SCIE、EI、Scopus

卷号：6

期号：2

页面范围：439-448

ISSN号：1546-1955

关键字：5-MP; H-Pt System; Low-Index Surfaces; Missing-Row Reconstruction; Adsorption; Vibration; Subsurface Adsorption

摘要：The adsorption, vibration and diffusion of H atoms on Pt(100), Pt(110) and Pt(111) surfaces were studied using the 5-parameter Morse Potential (5-MP) of interaction between an adatom and a metal surface cluster. Our theoretical calculations provide information about adsorption sites, adsorption geometry, binding energy, and eigenvibration. Our results agree very well with the experimental and theoretical results. Four major results follow. First, our theoretical calculations show that on the Pt(100) surface the 4-fold hollow site is the only adsorption site. Second, on the Pt(110) surface, the pseudo-3-fold hollow H(3) and long bridge sites LB are the most stable sites at low coverage, which produce the perpendicular vibration frequency of 111 meV and 85 meV, respectively. While with increasing coverage, the H atoms are adsorbed not only on the H(3) and LB sites but also on the short bridge sites (SB). Third, on the Pt(110)-(1 x 2) missing-row reconstruction system, at low coverage, long bridge sites (LB), short bridge sites (SB), the three pseudo 3-fold hollow sites H(3a), H(3b), and H(3c) on the microfacets (111) and the subsurface sites Bs are all the stable hydrogen adsorption sites. Last, as for the Pt(111) surface, the H atom will be located on the 3-fold hollow site at low coverage and produce the perpendicular vibration frequency of 111 meV At high coverage, the subsurface adsorption site Hs is the most stable site and produces the perpendicular vibration frequency of 157 meV.