Atom-by-Atom and Concerted Hopping of Adatom Pairs on an Open Metal Surface

Journal Article · Wed Aug 25 00:00:00 EDT 1999 · Physical Review Letters

OSTI ID:10352

Bogicevic, A ^[1]; Ovesson, S; Lundqvist, B I; Jennison, D R

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1. Sandia National Laboratories

Atom-by-atom and concerted hopping of ad-dimers on the open (100) surface of fcc metals are studied by means of density-functional calculations. The adatom interaction is relatively short-ranged, and beyond next-nearest neighbors ad-dimers are effectively dissociated. Diffusion takes place by a simple shearing process, favored because it maximizes adatom coordination at the transition state This holds for Al, Au, and Rh, and is likely a general result because geometrical arguments dominate over details of the electronic structure.

• Research Organization: Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 10352
• Report Number(s): SAND99-2194J
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM
ATOMS
DIFFUSION
DIMERS
ELECTRONIC STRUCTURE
FCC LATTICES
GOLD
RHODIUM