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

页码：L445 / L450

页数：6

共 26 条

[1] SYMMETRY AND STABILITY OF SOLITARY DIMER ROWS ON SI(100) [J].