The energetics of adatoms on the Si(100) surface

G. Brocks, P. J. Kelly, Roberto Car

Research output: Contribution to journalArticle

78 Citations (Scopus)

Abstract

We show how local density approximation ab initio calculations are applied to study the chemisorption of single adatoms on semiconductor surfaces. The binding energies of Al, Si and P adatoms on the Si(100) surface are calculated, as well as the barriers for diffusion of these atoms along the surface and a clear chemical trend is established. In particular, we find that the size of the adatom has a dramatic effect on the diffusion barriers. In a recent STM study the migration of clusters of Si adatoms has been observed directly. On the basis of our calculations we argue that these clusters consist of dimers, which we find to form stable structures on the Si(100) surface. The binding energy and geometry of a number of Si ad-dimer structures are established, and the effect of thermal motion is investigated by means of ab initio molecular dynamics simulations.

Original languageEnglish (US)
Pages (from-to)860-866
Number of pages7
JournalSurface Science
Volume269-270
Issue numberC
DOIs
StatePublished - May 15 1992

Fingerprint

Adatoms
adatoms
Binding energy
Dimers
binding energy
dimers
Local density approximation
Diffusion barriers
Chemisorption
chemisorption
Molecular dynamics
Semiconductor materials
molecular dynamics
trends
Atoms
Geometry
Computer simulation
geometry
approximation
atoms

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Surfaces and Interfaces

Cite this

Brocks, G. ; Kelly, P. J. ; Car, Roberto. / The energetics of adatoms on the Si(100) surface. In: Surface Science. 1992 ; Vol. 269-270, No. C. pp. 860-866.
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The energetics of adatoms on the Si(100) surface. / Brocks, G.; Kelly, P. J.; Car, Roberto.

In: Surface Science, Vol. 269-270, No. C, 15.05.1992, p. 860-866.

Research output: Contribution to journalArticle

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