1ST-PRINCIPLES MOLECULAR-DYNAMICS STUDY OF ALKALI-METAL ADSORPTION ON A SI(001) SURFACE

被引：49

作者：

MORIKAWA, Y ^{[1
]}

KOBAYASHI, K ^{[1
]}

TERAKURA, K ^{[1
]}

机构：

[1] NATL INST RES INORGAN MAT, TSUKUBA 305, JAPAN

来源：

SURFACE SCIENCE | 1993年 / 283卷 / 1-3期

关键词：

D O I：

10.1016/0039-6028(93)91007-C

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The alkali-metal (Li, Na, K) adsorption on a Si(001) surface is studied for a wide range of coverage (theta = 1/6-2.0). The optimized configuration and their electronic structures are obtained by using the first-principles molecular dynamics method. For Na and K adsorption, the double-layer model proposed by Abukawa and Kono [Phys. Rev. B 37 (1988) 90971 is strongly supported by our theoretical calculation. Most of the available experimental data are consistent with our results. In particular, the charge density analysis based on the double-layer model can explain the seemingly contradictory STM image successfully. Li adsorption is very different from Na and K adsorption. Li can be adsorbed beyond 1.0 monolayer (ML) and breaks the Si-Si dimerization at 2.0 ML. It is suggested that the coverage where the experimental work function starts to saturate with Li adsorption may be 2.0 ML.

引用

页码：377 / 382

页数：6

共 33 条

[1] PHOTOELECTRON DIFFRACTION STUDY OF SI(001)2X1-K SURFACE - EXISTENCE OF A POTASSIUM DOUBLE-LAYER [J].