Density functional study of the adsorption of K on the Cu(111) surface

Details Density functional study of the adsorption of K on the Cu(111) surface Density functional study of the adsorption of K on the Cu(111) surface

2001-06-25

arxiv.org/abs/cond-mat/0106499v1

Physics

Condensed Matter

Materials Science

to appear in Eur. Phys. J. B

Scientific paper

10.1007/s100510170118

The adsorption of potassium on the Cu(111) surface in a 2x2 pattern has been simulated with all-electron full-potential density functional calculations. The top site is found to be the preferred adsorption site, with the other highly symmetric adsorption sites being nearly degenerate. The bond length from potassium to the nearest copper atom is computed to be 2.83 Angstrom. Population analysis and density of states indicate that there is no evidence for covalent bonding so that the binding mechanism appears to be a metallic bond.

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