Rebonded SB step model of Ge/Si(105)1 x 2:: A first-principles theoretical study

被引：31
|
作者：
Hashimoto, T
Morikawa, Y
Fujikawa, Y
Sakurai, T
Lagally, MG
Terakura, K
机构：
[1] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
[2] Natl Inst Adv Ind Sci & Technol, Res Consortium Synth Nanofunct Mat Project SYNAF, Tsukuba, Ibaraki 3058568, Japan
[3] Japan Adv Inst Sci & Technol JAIST, Sch Mat Sci, Tatsunokuchi, Ishikawa 9231292, Japan
[4] Tohoku Univ, Mat Res Inst, Sendai, Miyagi 9808577, Japan
[5] Univ Wisconsin, Madison, WI 53706 USA
来源：
SURFACE SCIENCE | 2002年 / 513卷 / 03期
关键词：
density functional calculations; scanning tunneling microscopy; surface relaxation and reconstruction; germanium; silicon;
D O I：
10.1016/S0039-6028(02)01813-7
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：
Atomic structures for the Ge/Si(105) surface were investigated using density functional theory calculations. A new structural model which includes rebonded S-B steps turned out to be energetically more favorable than the currently accepted one with non-bonded S-B steps. Structure optimization shows large relaxation of dimers at the rebonded S-B steps and causes significant charge redistribution among dangling bonds, leading to excellent agreement between theoretical and experimental STM images. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：L445 / L450
页数：6
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