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Title: Ad-Dimer Diffusion between Trough and Dimer Row on Si(100)

Abstract

The diffusion pathways between the trough and the dimer row on the Si(100) surface are investigated by tight-binding molecular dynamics calculations using the environment-dependent tight-binding silicon potential and by {ital ab initio} calculations using the Car-Parrinello method. The studies discover a new diffusion pathway consisting of the rotation of the ad-dimer. The calculated energy barrier is in excellent agreement with experiment and is much more energetically favorable than other diffusion pathways by parallel and perpendicular ad-dimers. {copyright} {ital 1998} {ital The American Physical Society}

Authors:
; ; ;  [1]
  1. Ames Laboratory-U.S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 (United States)
Publication Date:
Research Org.:
Ames National Laboratory
OSTI Identifier:
289168
DOE Contract Number:  
W-7405-ENG-82
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 81; Journal Issue: 26; Other Information: PBD: Dec 1998
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILICON; DIMERS; DIFFUSION; MOLECULAR DYNAMICS METHOD; ROTATION; ADSORPTION; CRYSTAL GROWTH; THIN FILMS

Citation Formats

Lee, G, Wang, C Z, Lu, Z Y, and Ho, K M. Ad-Dimer Diffusion between Trough and Dimer Row on Si(100). United States: N. p., 1998. Web. doi:10.1103/PhysRevLett.81.5872.
Lee, G, Wang, C Z, Lu, Z Y, & Ho, K M. Ad-Dimer Diffusion between Trough and Dimer Row on Si(100). United States. https://doi.org/10.1103/PhysRevLett.81.5872
Lee, G, Wang, C Z, Lu, Z Y, and Ho, K M. Tue . "Ad-Dimer Diffusion between Trough and Dimer Row on Si(100)". United States. https://doi.org/10.1103/PhysRevLett.81.5872.
@article{osti_289168,
title = {Ad-Dimer Diffusion between Trough and Dimer Row on Si(100)},
author = {Lee, G and Wang, C Z and Lu, Z Y and Ho, K M},
abstractNote = {The diffusion pathways between the trough and the dimer row on the Si(100) surface are investigated by tight-binding molecular dynamics calculations using the environment-dependent tight-binding silicon potential and by {ital ab initio} calculations using the Car-Parrinello method. The studies discover a new diffusion pathway consisting of the rotation of the ad-dimer. The calculated energy barrier is in excellent agreement with experiment and is much more energetically favorable than other diffusion pathways by parallel and perpendicular ad-dimers. {copyright} {ital 1998} {ital The American Physical Society}},
doi = {10.1103/PhysRevLett.81.5872},
url = {https://www.osti.gov/biblio/289168}, journal = {Physical Review Letters},
number = 26,
volume = 81,
place = {United States},
year = {1998},
month = {12}
}