This article is cited in 3 papers

Manufacturing, processing, testing of materials and structures

Quantum-chemical study of adsorption of 2-propanol molecule on a GaAs (100) surface

M. V. Lebedev

Ioffe Institute, St. Petersburg

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.

Received: 03.03.2011
Accepted: 31.05.2011

 English version: Semiconductors, 2011, 45:11, 1519–1523

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