Calculated bond properties of K adsorbed on graphite

被引：19

作者：

Hjortstam, O

Wills, JM

Johansson, B

Eriksson, O

机构：

[1] Uppsala Univ, Dept Phys, Uppsala, Sweden

[2] ABB Kraftwerke AG, Vasteras, Sweden

[3] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.58.13191

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The properties of the chemical bond of K adsorbed on a graphite(0001) surface have been studied for different coverages, by means of a full-potential slab method. Specific modifications of the Hamiltonian are performed in order to make it possible to study K on graphite in the disperse phase (dilute limit). It is found that K forms a metallic state when covering a graphite surface with a (2 x 2) coverage. For a (3 x 3) coverage as well as in the disperse phase K is found to form an ionic bond with graphite. It is shown that in the disperse phase, the hybridization between the K 4s level and graphite is weak. Our findings are consistent with recent experiments. Furthermore the cohesive energies of K adsorption on graphite are found to be larger in the (2 x 2) coverage compared to the (3 x 3) coverage. [80163-1829(98)03743-6].

引用

页码：13191 / 13196

页数：6

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