Addimer diffusion along the trough between dimer rows on Si(001)

Citation
Gd. Lee et al., Addimer diffusion along the trough between dimer rows on Si(001), SURF SCI, 426(2), 1999, pp. L427-L432
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
00396028 → ACNP
Volume
426
Issue
2
Year of publication
1999
Pages
L427 - L432
Database
ISI
SICI code
0039-6028(19990510)426:2<L427:ADATTB>2.0.ZU;2-0
Abstract
The diffusion pathways along the trough on the Si(001) surface are investig ated by tight-binding molecular dynamics calculations using the environment -dependent tight-binding silicon potential and by ab-initio calculations us ing the Car-Parrinello method. A new diffusion pathway is discovered, consi sting of rotation of the addimer. The energy barrier is calculated to be 1. 22 eV per dimer, which is in excellent agreement with the experiment. (C) 1 999 Elsevier Science B.V. All rights reserved.