Abstract
Quantum-chemical cluster calculations employing density functional theory are used to study the adsorption mechanism of 2-propanol molecules on a Ga-rich GaAs (100) surface. It is shown that 2-propanol molecules can be adsorbed either molecularly or dissociatively. Dissociation of 2-propanol molecules at the GaAs(100) surface can proceed with the rupture of an O-H or C-OH bond. The state with the rupture of the C-OH bond has the lowest energy among all possible adsorption states. However, for transition into this state, a very high barrier should be overcome, which is possible only at the semiconductor/liquid interface. The calculated adsorption path agrees well with the available experimental data on the interaction of 2-propanol with the GaAs (100) surface.
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Original Russian Text © M.V. Lebedev, 2011, published in Fizika i Tekhnika Poluprovodnikov, 2011, Vol. 45, No. 11, pp. 1579–1583.
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Lebedev, M.V. Quantum-chemical study of adsorption of 2-propanol molecule on a GaAs (100) surface. Semiconductors 45, 1519–1523 (2011). https://doi.org/10.1134/S1063782611110170
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DOI: https://doi.org/10.1134/S1063782611110170