Cesium adsorption on the {beta}2-GaAs(001) surface

Journal Article · Sun Apr 15 04:00:00 EDT 2007 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776107040103· OSTI ID:21072495

Kul'kova, S E; Eremeev, S V ^[1]; Postnikov, A V ^[2]; Shein, I R ^[3]

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1. Russian Academy of Sciences, Institute of Strength Physics and Materials Science, Siberian Division (Russian Federation)
2. Russian Academy of Sciences, Institute of Metal Physics, Ural Division (Russian Federation)
3. Russian Academy of Sciences, Institute of Solid-State Chemistry, Ural Division (Russian Federation)

The results of first-principles calculations of the cesium adsorption energy on the {beta}2-GaAs(001) surface performed within approaches of the density functional theory are presented for two possible terminations of the surface. It is shown that, among the considered high-symmetry positions, the energy-preferred position for cesium is position T{sub 3} when the surface layer contains arsenic and position T{sub 4} for gallium terminated surface. Cesium introduces insignificant perturbations in the positions of surface-layer atoms, and surface dimers do not break even in the case of adsorption at the dimer bridge and top positions. It is shown that cesium bonding to the GaAs (001) substrate can be explained by sp hybridization of arsenic and gallium orbitals as well as by formation of cesium states mixed with delocalized states of a clean surface. At low coverage, more preferable adsorbate sites are those with nearest neighbor arsenic atoms for both surface terminations.

• OSTI ID: 21072495
• Journal Information: Journal of Experimental and Theoretical Physics, Journal Name: Journal of Experimental and Theoretical Physics Journal Issue: 4 Vol. 104; ISSN JTPHES; ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADSORPTION
ARSENIC
CESIUM
DENSITY FUNCTIONAL METHOD
DISTURBANCES
GALLIUM
GALLIUM ARSENIDES
SUBSTRATES