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Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations
Xu, L; Xiao, HY; Zu, XT
Corresponding AuthorZu, XT()
2005-08-08
Source PublicationCHEMICAL PHYSICS
ISSN0301-0104
Volume315Issue:1-2Pages:155-160
AbstractA systematic investigation of hydrogen on Ru(0 0 1) surface has been carried out by means of periodic DFT calculations. The calculated vibrational frequencies of 1109 and 785 cm(-1) for H adsorbed in (root 3 x root 3)R30 degrees and 1173 and 905 cm(-1) for H adsorbed in (1 x 1) pattern were attributed to perpendicular and doubly degenerated parallel vibrations of H atoms, respectively. At intermediate coverage three loss peaks of 1138, 904 and 798 cm(-1) were obtained and attributed to symmetric, asymmetric and asymmetric stretching modes. This finding does not support earlier experimental investigations, but agrees well with recent HREELS analysis. Several models for the turn-around in work function change at half saturation coverage, such as adsorption site variation, bond length variation and surface buckling, were not confirmed by our calculations and a new explanation was provided. (C) 2005 Elsevier B.V. All rights reserved.
KeywordRu hydrogen adsorption periodic DFT calculations work function
DOI10.1016/j.chemphys.2005.04.007
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000231166500018
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/83116
Corresponding AuthorZu, XT
Affiliation1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Xu, L,Xiao, HY,Zu, XT. Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations[J]. CHEMICAL PHYSICS,2005,315(1-2):155-160.
APA Xu, L,Xiao, HY,&Zu, XT.(2005).Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations.CHEMICAL PHYSICS,315(1-2),155-160.
MLA Xu, L,et al."Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations".CHEMICAL PHYSICS 315.1-2(2005):155-160.
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