Hydrogen on W(110): an adsorption structure revisited

被引:62
作者
Arnold, M
Hupfauer, G
Bayer, P
Hammer, L
Heinz, K
Kohler, B
Scheffler, M
机构
[1] UNIV ERLANGEN NURNBERG,LEHRSTUHL FESTKORPERPHYS,D-91058 ERLANGEN,GERMANY
[2] MAX PLANCK GESELL,FRITZ HABER INST,D-14195 BERLIN,GERMANY
关键词
chemisorption; electron-solid interaction; scattering; diffraction; hydrogen; low energy electron diffraction; low index single crystal surfaces; surface relaxation and reconstruction; tungsten;
D O I
10.1016/S0039-6028(97)00169-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a quantitative study of the atomic structure of the clean and H-covered W(110) surface employing an analysis of low-energy electron diffraction (LEED) as well as density functional theory (DFT) calculations. Our results give no evidence of a noteworthy reconstruction of the W(110) surface upon H-adsorption, and thus discard the widely accepted model of a H-induced lateral shift of the top layer based on earlier LEED data. Moreover, we offer a reinterpretation of the latter which goes along without such a surface reconstruction. In detail. we find good agreement between the LEED analysis and the DFT calculations on a small contraction of the first interlayer distance by about 3% for the clean surface, which is reduced to half this size at full H coverage. Hydrogen itself is found to be adsorbed in quasi-threefold coordinated hollow sites at a higher of about 1.20 Angstrom above the first substrate layer. (C) 1997 Elsevier Science B.V.
引用
收藏
页码:288 / 299
页数:12
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