Adsorption of 1-propanol on the Si(100) surface

摘要

The adsorption of 1-propanol on the Si(100)-(2x1) surface is studied from first principles by use of a slab approach. It is shown that the 1-propanol molecule initially interacts with the Si surface through formation of a dative bond. Subsequently the physisorbed 1-propanol molecule reacts with the surface by cleavage of either the O-C or the O-H bond. Although the O-C bond cleavage is thermodynamically stable, the O-H bond cleavage turns out to be kinetically favored. The Si(100)-(1x2) surface undergoes further reconstruction as a result of the adsorption of the organic species. The dependence of the binding energies and energy barriers on the coverage has been studied systematically. Good agreement is found with available experimental data. (c) 2005 Wiley Periodicals, Inc. Int J Quantum Chem 105: 359 -367, 2005.