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

Journal Article · Tue Dec 01 00:00:00 EST 1998 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.81.5872· OSTI ID:289168

Lee, G; Wang, C Z; Lu, Z Y; Ho, K M ^[1]

---

1. Ames Laboratory-U.S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 (United States)

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}

• Research Organization: Ames National Laboratory
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 289168
• Journal Information: Physical Review Letters, Vol. 81, Issue 26; Other Information: PBD: Dec 1998
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SILICON
DIMERS
DIFFUSION
MOLECULAR DYNAMICS METHOD
ROTATION
ADSORPTION
CRYSTAL GROWTH
THIN FILMS