Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations

doi:10.1016/j.chemphys.2005.04.007

IMR OpenIR

	Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations
	Xu, L ; Xiao, HY ; Zu, XT
通讯作者	Zu, XT()
	2005-08-08
发表期刊	CHEMICAL PHYSICS
ISSN	0301-0104
卷号	315 期号:1-2 页码:155-160
摘要	A 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.
关键词	Ru hydrogen adsorption periodic DFT calculations work function
DOI	10.1016/j.chemphys.2005.04.007
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000231166500018
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/83116
通讯作者	Zu, XT
作者单位	1.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
推荐引用方式 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.