Mechanism of H2S molecule adsorption on the GaAs(100) surface: Ab initio quantum-chemical analysis |
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Authors: | M V Lebedev |
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Institution: | (1) Ioffe Physicotechnical Institute, Russian Academy of Sciences, Politekhnicheskaya ul. 26, St. Petersburg, 194021, Russia |
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Abstract: | Ab initio quantum-chemical cluster calculations within the density-functional theory were carried out to study the mechanism of H2S molecule adsorption on the gallium-rich surface of GaAs(100). It was shown that adsorption can occur in four stages: molecular
adsorption; dissociative adsorption, during which an HS radical is adsorbed on a gallium atom comprising a dimer while the
detached hydrogen atom is adsorbed on another surface atom of the semiconductor; hydrogen adatom migration between neighboring
surface atoms of the semiconductor; and the formation of a Ga-S-Ga bridge bond and of a hydrogen molecule. The stationary-state
energies and energy barriers to transitions between these states were determined. The conclusions drawn based on an analysis
of calculated diagrams of the potential energy of the processes that occur are in good agreement with the experimental data
available in the literature. |
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