Cluster model study to the As2-adsorption on GaAs(001)-surfaces

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

We study by using ab-initio methods the adsorption of As2-molecules on a Ga-terminated GaAs(001) surface. We represent the GaAs crystal by a Ga5As2H8 cluster, which is large enough to resemble the crystal but sufficiently small to be tractable in a computer in a reasonable time. We calculate the reaction path along the symmetry axis C2 of this cluster and obtain the reaction path by minimizing the total energy of the system (cluster plus molecule). In the calculated positions above the cluster 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. As a main result we obtain that for heights above the (001) surface less than about 3.5 angstroms, we find a clear influence of the discrete atomic surface structure on the reaction path of the As2- molecule.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
PublisherMaterials Research Society
Pages521-526
Number of pages6
Volume441
Publication statusPublished - 1997
EventProceedings of the 1996 MRS Fall Meeting - Boston, MA, USA
Duration: Dec 2 1996Dec 6 1996

Other

OtherProceedings of the 1996 MRS Fall Meeting
CityBoston, MA, USA
Period12/2/9612/6/96

Fingerprint

Adsorption
Molecules
Crystals
Surface structure
Atoms
gallium arsenide

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Marek, T., Strunk, H. P., Kunsági-Máté, S., & Marek, N. (1997). Cluster model study to the As2-adsorption on GaAs(001)-surfaces. In Materials Research Society Symposium - Proceedings (Vol. 441, pp. 521-526). Materials Research Society.

Cluster model study to the As2-adsorption on GaAs(001)-surfaces. / Marek, T.; Strunk, H. P.; Kunsági-Máté, S.; Marek, N.

Materials Research Society Symposium - Proceedings. Vol. 441 Materials Research Society, 1997. p. 521-526.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Marek, T, Strunk, HP, Kunsági-Máté, S & Marek, N 1997, Cluster model study to the As2-adsorption on GaAs(001)-surfaces. in Materials Research Society Symposium - Proceedings. vol. 441, Materials Research Society, pp. 521-526, Proceedings of the 1996 MRS Fall Meeting, Boston, MA, USA, 12/2/96.
Marek T, Strunk HP, Kunsági-Máté S, Marek N. Cluster model study to the As2-adsorption on GaAs(001)-surfaces. In Materials Research Society Symposium - Proceedings. Vol. 441. Materials Research Society. 1997. p. 521-526
Marek, T. ; Strunk, H. P. ; Kunsági-Máté, S. ; Marek, N. / Cluster model study to the As2-adsorption on GaAs(001)-surfaces. Materials Research Society Symposium - Proceedings. Vol. 441 Materials Research Society, 1997. pp. 521-526
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