S ON Si(001): ADSORPTION OF A SINGLE ATOM UP TO A FULL MONOLAYER

M. T. Romero, J. Arbey-Rodriguez and Noboru Takeuchi ()
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M. T. Romero: Centro de Investigacion Cientifica y de Educacion Superior de Ensenada, Apartado Postal 2681, Ensenada, Baja California, 22800, Mexico
J. Arbey-Rodriguez: Centro de Ciencias de la Materia Condensada, Universidad Nacional Autónoma de México, Apartado Postal 2681, Ensenada, Baja California, 22800, Mexico;
Noboru Takeuchi: Centro de Ciencias de la Materia Condensada, Universidad Nacional Autónoma de México, Apartado Postal 2681, Ensenada, Baja California, 22800, Mexico

Surface Review and Letters (SRL), 2002, vol. 09, issue 05n06, 1815-1819

Abstract: We have studied the adsorption of S on the Si(001)c(4 × 2)surface by first principles total energy calculations. It is found that the first S atom is adsorbed on top of a symmetric Si dimer. Following atoms occupy similar bridge sites up to half-monolayer coverage. Increasing the amount of S atoms leads to the breaking of the underlying Si dimers. Our calculations predict that from 1/2 ML up to a full ML the growth of S is highly anisotropic. There is a preference of the S atoms to grow along the Si dimers rows. At full monolayer, all the Si dimers are broken and the surface is completely de-reconstructed with all Si atoms near bulk ideal positions.

Date: 2002
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DOI: 10.1142/S0218625X02004517

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