Ab-initio calculations on the dissociative reaction of an As2-molecule approaching a Ga-terminated GaAs(001)-surface

S. Kunsági-Máté, N. Marek, T. Marek, H. P. Strunk

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We calculate by using a Ga5As2H8 cluster the reaction path of an As2-molecule approaching a Ga-terminated flat GaAs(001) surface along the symmetry axis C2. We calculate the reaction path by minimization the total energy of the system (cluster, molecule) for twenty different heights of the As2-molecule above the surface. In these positions we account for the possibility of the As2-molecule to rotate around the C2 symmetry axis and for a change in the distance between the As-atoms. The reaction path is thus given by the angle and the corresponding distance between the As-atoms for each selected height.

Original languageEnglish
Pages (from-to)743-747
Number of pages5
JournalSurface Science
Volume365
Issue number3
DOIs
Publication statusPublished - Oct 1 1996

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Molecules
molecules
Atoms
symmetry
atoms
optimization
gallium arsenide
energy

Keywords

  • Ab initio calculation
  • Dissociative reaction
  • GaAsH cluster

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Ab-initio calculations on the dissociative reaction of an As2-molecule approaching a Ga-terminated GaAs(001)-surface. / Kunsági-Máté, S.; Marek, N.; Marek, T.; Strunk, H. P.

In: Surface Science, Vol. 365, No. 3, 01.10.1996, p. 743-747.

Research output: Contribution to journalArticle

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