Theoretical study of chlorine adsorption on the Ag(111) surface

被引：59

作者：

Doll, K ^{[1
]}

Harrison, NM

机构：

[1] CLRC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[2] TU Braunschweig, Inst Math, D-38106 Braunschweig, Germany

[3] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.63.165410

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the adsorption of chlorine on the Ag(111) surface with full potential gradient corrected density functional calculations. When considering a root3 x root 3R30 degrees pattern, we find that the fee hollow is the most favorable adsorption site. We obtain an Ag-Cl bond length of 2.62 Angstrom which is intermediate between two controversial experimental results. We discuss the differences of core level energies and densities of states for the different adsorption sites. We find the Cl-Ag interaction to be more consistent with an ionic, rather than covalent, picture of the bonding. In addition, we compute energetics and related properties of Ag bulk and the clean Ag surface, comparing the local density approximation and the generalized gradient approximation.

引用

页数：6

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