THEORETICAL SUPPORT TO THE DOUBLE-LAYER MODEL FOR POTASSIUM ADSORPTION ON THE SI(001) SURFACE

被引：52

作者：

MORIKAWA, Y

KOBAYASHI, K

TERAKURA, K

BLUGEL, S

机构：

[1] Institute for Solid State Physics, University of Tokyo, Roppongi, Minato-ku

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.44.3459

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

K adsorption on the Si(001)-2 x 1 surface is studied by first-principles molecular dynamics based on a norm-conserving pseudopotential. The theoretically optimized structure for full coverage (THETA = 1.0) agrees fairly well with the double-layer model analyzed by x-ray photoelectron diffraction. At THETA = 0.5, the configuration with K adsorbed along the trough is more stable than the Levine model. The mean desorption energies for the two peaks in the thermal-desorption-spectrum are well accounted for by the present calculation. The calculated work-function change also agrees quantitatively with the observed one. Based on these analyses, it is concluded that the double-layer model should bc appropriate for the saturation coverage of K on the Si(001) surface.

引用

页码：3459 / 3462

页数：4

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