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)
BEDROSSIAN, P
KAXIRAS, E
[J]. PHYSICAL REVIEW LETTERS, 1993, 70 (17) : 2589 - 2592
[2] STRUCTURE OF MONATOMIC STEPS ON THE SI(001) SURFACE
BOGUSLAWSKI, P
ZHANG, QM
ZHANG, Z
BERNHOLC, J
[J]. PHYSICAL REVIEW LETTERS, 1994, 72 (23) : 3694 - 3697
[3] STABILITIES OF SINGLE-LAYER AND BILAYER STEPS ON SI(001) SURFACES
CHADI, DJ
[J]. PHYSICAL REVIEW LETTERS, 1987, 59 (15) : 1691 - 1694
[4] Origin of the stability of Ge(105) on Si: A new structure model and surface strain relaxation
Fujikawa, Y
Akiyama, K
Nagao, T
Sakurai, T
Lagally, MG
Hashimoto, T
Morikawa, Y
Terakura, K
[J]. PHYSICAL REVIEW LETTERS, 2002, 88 (17) : 4 - 176101
[5] Atomic structure of high-index Ge surfaces consisting of periodic nanoscale facets
Gai, Z
Zhao, RG
Ji, H
Li, XW
Yang, WS
[J]. PHYSICAL REVIEW B, 1997, 56 (19): : 12308 - 12315
[6] SCANNING TUNNELING MICROSCOPY OF SI(001)
HAMERS, RJ
TROMP, RM
DEMUTH, JE
[J]. PHYSICAL REVIEW B, 1986, 34 (08): : 5343 - 5357
[7] SURFACE STRUCTURES AND PROPERTIES OF DIAMOND-STRUCTURE SEMICONDUCTORS
HANEMAN, D
[J]. PHYSICAL REVIEW, 1961, 121 (04): : 1093 - &
[8] Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site
Hayashi, T
Morikawa, Y
Nozoye, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (17) : 7615 - 7621
[9] ORDER-DISORDER PHASE-TRANSITION ON THE SI(001) SURFACE - CRITICAL ROLE OF DIMER DEFECTS
INOUE, K
MORIKAWA, Y
TERAKURA, K
NAKAYAMA, M
[J]. PHYSICAL REVIEW B, 1994, 49 (20): : 14774 - 14777
[10] IWAWAKI F, 1991, SURF SCI, V253, pL411, DOI 10.1016/0039-6028(91)90574-C

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