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First-principles potential energy surfaces and vibrational states of H/Rh(111) at 0.25 and 1 monolayer coverages
Ke, ZH; Lai, WZ; Xie, DQ; Zhang, DH
刊名JOURNAL OF APPLIED PHYSICS
2006-06-01
DOI10.1063/1.2199007
99期:11
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Applied
研究领域[WOS]Physics
关键词[WOS]INDUCED THERMAL-DESORPTION ; RH(111) SURFACE ; HYDROGEN ; DIFFUSION
英文摘要Density functional theory calculations based on plane-wave expansion and a pseudopotential treatment have been carried out for atomic hydrogen adsorbed on Rh(111) at 0.25 and 1 monolayer (ML) coverages. The preferred binding site for hydrogen was found to be the fcc hollow site. The global three-dimension potential energy surfaces were obtained by spline interpolation. The calculated hydrogen diffusion barrier of 121 meV at 0.25 ML agrees well with the experimental result of 140 meV at 0.3 ML. The vibrational wave functions and the corresponding energies for atomic hydrogen on the calculated potentials were calculated by using the discrete variable representation and Lanczos method. The calculated results showed that the low-lying vibrational states exhibit strong localized characters, whereas the higher states show significant delocalized characters. The calculated vibrational frequencies agree well with the recent available experimental values. Particularly, the calculated blueshift of 10.6 (7.2) meV for the vibrational excitation parallel to the metal surface when the H(D) coverage is changed from 0.25 ML to 1 ML is in excellent agreement with the observed value of 11 (7) meV. (c) 2006 American Institute of Physics.
语种英语
WOS记录号WOS:000238314900053
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140384
专题中国科学院大连化学物理研究所
作者单位1.Nanjing Univ, Inst Theoret & Computat Chem, Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Sate Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
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Ke, ZH,Lai, WZ,Xie, DQ,et al. First-principles potential energy surfaces and vibrational states of H/Rh(111) at 0.25 and 1 monolayer coverages[J]. JOURNAL OF APPLIED PHYSICS,2006,99(11).
APA Ke, ZH,Lai, WZ,Xie, DQ,&Zhang, DH.(2006).First-principles potential energy surfaces and vibrational states of H/Rh(111) at 0.25 and 1 monolayer coverages.JOURNAL OF APPLIED PHYSICS,99(11).
MLA Ke, ZH,et al."First-principles potential energy surfaces and vibrational states of H/Rh(111) at 0.25 and 1 monolayer coverages".JOURNAL OF APPLIED PHYSICS 99.11(2006).
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