Adsorption of monomers on semiconductors and the importance of surface degrees of freedom

被引：8

作者：

Dalpian, GM ^{[1
]}

Fazzio, A ^{[1
]}

da Silva, AJR ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.63.205303

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study, through first-principles calculations based on the density functional theory, the adsorption of the Ge monomer on the Si(100) surface. We use this particular system to draw attention to the general fact that in semiconductors, one cannot talk about the adsorption sites and adsorption energies for a monomer without including in the description the local substrate configuration. As a consequence, for a given position of the monomer on the surface, there can be many local minima that differ basically in the substrate local configuration.

引用

页数：4

共 28 条

[1] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[2] Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics [J].

Bockstedte, M ;

Kley, A ;

Neugebauer, J ;

Scheffler, M .

COMPUTER PHYSICS COMMUNICATIONS, 1997, 107 (1-3) :187-222

[3] BINDING AND DIFFUSION OF A SI ADATOM ON THE SI(100) SURFACE [J].

BROCKS, G ;

KELLY, PJ ;

CAR, R .

PHYSICAL REVIEW LETTERS, 1991, 66 (13) :1729-1732

[4] THE ENERGETICS OF ADATOMS ON THE SI(100) SURFACE [J].

BROCKS, G ;

KELLY, PJ ;

CAR, R .

SURFACE SCIENCE, 1992, 269 :860-866

[5] Initial stages of Ge growth on Si(100): ad-atoms, ad-dimers, and ad-trimers [J].

Dalpian, GM ;

Janotti, A ;

Fazzio, A ;

da Silva, AJR .

PHYSICA B-CONDENSED MATTER, 1999, 273-4 :589-592

[6] Review of atomistic simulations of surface diffusion and growth on semiconductors [J].

Kaxiras, E .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (02) :158-172

[7] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS [J].

KLEINMAN, L ;

BYLANDER, DM .

PHYSICAL REVIEW LETTERS, 1982, 48 (20) :1425-1428

[8] Scanning tunneling microscopy of semiconductor surfaces [J].

Kubby, JA ;

Boland, JJ .

SURFACE SCIENCE REPORTS, 1996, 26 (3-6) :61-204

[9] Formation of chain and V-shaped structures in the initial stage growth of Si/Si(100) [J].

Liu, SD ;

Jayanthi, CS ;

Wu, SY ;

Qin, XR ;

Zhang, ZY ;

Lagally, MG .

PHYSICAL REVIEW B, 2000, 61 (07) :4421-4424

[10] LARGE-SCALE AB-INITIO STUDY OF THE BINDING AND DIFFUSION OF A GE ADATOM ON THE SI(100) SURFACE [J].

MILMAN, V ;

JESSON, DE ;

PENNYCOOK, SJ ;

PAYNE, MC ;

LEE, MH ;

STICH, I .

PHYSICAL REVIEW B, 1994, 50 (04) :2663-2666

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