Atomic structure of the Sb/Si(100)-(2×1) surface

Jun-Hyung Cho, Myung Ho Kang

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

We have determined the atomic structure of the Sb-covered Si(100) surface in one-monolayer coverage using the pseudopotential density-functional total-energy calculation scheme. Within a symmetric dimer model, we find that the equilibrium Sb-Sb dimer bond length and Sb-Si back bond length are 2.94 and 2.59, respectively, in good agreement with a surface-extended x-ray-absorption fine-structure measurement. In addition, the Si substrate recovers a bulklike geometry upon Sb adsorption: atomic displacements from the bulk positions are all within 0.03. We explain a large difference in the experimental Si 2p core-level spectra for Sb/Si(100) and As/Si(100) in terms of the extent of substrate relaxations upon adsorption.

Original languageEnglish
Pages (from-to)5058-5060
Number of pages3
JournalPhysical Review B
Volume51
Issue number8
DOIs
StatePublished - 1995 Jan 1

Fingerprint

atomic structure
dimers
adsorption
x ray absorption
pseudopotentials
fine structure
geometry
energy

Cite this

Cho, Jun-Hyung ; Kang, Myung Ho. / Atomic structure of the Sb/Si(100)-(2×1) surface. In: Physical Review B. 1995 ; Vol. 51, No. 8. pp. 5058-5060.
@article{cd905c357ca64c86867a644e1f3465bf,
title = "Atomic structure of the Sb/Si(100)-(2×1) surface",
abstract = "We have determined the atomic structure of the Sb-covered Si(100) surface in one-monolayer coverage using the pseudopotential density-functional total-energy calculation scheme. Within a symmetric dimer model, we find that the equilibrium Sb-Sb dimer bond length and Sb-Si back bond length are 2.94 and 2.59, respectively, in good agreement with a surface-extended x-ray-absorption fine-structure measurement. In addition, the Si substrate recovers a bulklike geometry upon Sb adsorption: atomic displacements from the bulk positions are all within 0.03. We explain a large difference in the experimental Si 2p core-level spectra for Sb/Si(100) and As/Si(100) in terms of the extent of substrate relaxations upon adsorption.",
author = "Jun-Hyung Cho and Kang, {Myung Ho}",
year = "1995",
month = "1",
day = "1",
doi = "10.1103/PhysRevB.51.5058",
language = "English",
volume = "51",
pages = "5058--5060",
journal = "Physical Review B",
issn = "0163-1829",
number = "8",

}

Atomic structure of the Sb/Si(100)-(2×1) surface. / Cho, Jun-Hyung; Kang, Myung Ho.

In: Physical Review B, Vol. 51, No. 8, 01.01.1995, p. 5058-5060.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Atomic structure of the Sb/Si(100)-(2×1) surface

AU - Cho, Jun-Hyung

AU - Kang, Myung Ho

PY - 1995/1/1

Y1 - 1995/1/1

N2 - We have determined the atomic structure of the Sb-covered Si(100) surface in one-monolayer coverage using the pseudopotential density-functional total-energy calculation scheme. Within a symmetric dimer model, we find that the equilibrium Sb-Sb dimer bond length and Sb-Si back bond length are 2.94 and 2.59, respectively, in good agreement with a surface-extended x-ray-absorption fine-structure measurement. In addition, the Si substrate recovers a bulklike geometry upon Sb adsorption: atomic displacements from the bulk positions are all within 0.03. We explain a large difference in the experimental Si 2p core-level spectra for Sb/Si(100) and As/Si(100) in terms of the extent of substrate relaxations upon adsorption.

AB - We have determined the atomic structure of the Sb-covered Si(100) surface in one-monolayer coverage using the pseudopotential density-functional total-energy calculation scheme. Within a symmetric dimer model, we find that the equilibrium Sb-Sb dimer bond length and Sb-Si back bond length are 2.94 and 2.59, respectively, in good agreement with a surface-extended x-ray-absorption fine-structure measurement. In addition, the Si substrate recovers a bulklike geometry upon Sb adsorption: atomic displacements from the bulk positions are all within 0.03. We explain a large difference in the experimental Si 2p core-level spectra for Sb/Si(100) and As/Si(100) in terms of the extent of substrate relaxations upon adsorption.

UR - http://www.scopus.com/inward/record.url?scp=0004712079&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.51.5058

DO - 10.1103/PhysRevB.51.5058

M3 - Article

AN - SCOPUS:0004712079

VL - 51

SP - 5058

EP - 5060

JO - Physical Review B

JF - Physical Review B

SN - 0163-1829

IS - 8

ER -