First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen

被引：29
作者：
Landmann, M. [1 ]
Rauls, E. [1 ]
Schmidt, W. G. [1 ]
机构：
[1] Univ Paderborn, Lehrstuhl Theoret Phys, D-33095 Paderborn, Germany
来源：
PHYSICAL REVIEW B | 2009年 / 79卷 / 04期
关键词：
ab initio calculations; adsorption; chemisorption; density functional theory; gold; oxygen; surface energy; surface reconstruction; surface states; GENERALIZED GRADIENT APPROXIMATION; CARBON-MONOXIDE; ADSORPTION; GOLD; AU; OXIDATION; CO; STABILITY; MOLECULES; PT(110);
D O I：
10.1103/PhysRevB.79.045412
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present detailed density-functional theory studies of the structures of clean Au(110) surfaces and the energetics of various atomic oxygen coverages. Various (1xr) "missing row" reconstructions of the clean Au(110) surface have been investigated. The surface energies of the clean reconstructed surfaces are found to be very close with an energy minimum for Au(110)-(1x3). The (111) microfacets formed at Au(110)-(1xr) reconstructed surfaces with r>1 allow further adsorption sites. Adsorption in pseudothreefold-coordinated sites, along close-packed rows in the topmost gold layer, is favored over other adsorption sites. On Au(110)-(1xr), adsorption energies are generally higher for these sites.
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页数：9
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