First-principles calculations of the adsorption of S on theSi(001)c(4×2)surface

Autor:	J. A. Rodriguez, M. T. Romero, Noboru Takeuchi
Rok vydání:	2001
Předmět:	Surface (mathematics) Materials science Dimer C-4 law.invention Crystallography chemistry.chemical_compound Adsorption chemistry law Atom Monolayer Atomic physics Bar (unit)
Zdroj:	Physical Review B. 64
ISSN:	1095-3795 0163-1829
DOI:	10.1103/physrevb.64.075317
Popis:	The adsorption of S on the Si(001)c(4 x 2) surface is studied by first-principles total-energy calculations. We started with the adsorption of a single atom up to a full-monolayer coverage. The first S atom occupies a bridge site, on top of a Si dimer that becomes completely symmetric. At half-monolayer coverage, all bridge sites are occupied, and all Si dimers become symmetric. The overall periodicity is (2 x 1). The adsorption of an additional S atom results in the breaking of two Si dimers. From this point and up to one monolayer, it is energetically more favorable for the S atoms to be adsorbed along the [{bar 1}10] direction. At full monolayer coverage, all Si dimers are broken, and the Si surface is dereconstructed with all Si atoms near bulk ideal positions.
Databáze:	OpenAIRE
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