The reconstruction of the Si(110) surface and its interaction with Si adatoms

The reconstruction of the Si(110) surface and the chemisorption of the Si atom on this surface are investigated using a tight-binding molecular-dynamics scheme incorporating Green's-function methods. The present method belongs to a more general class of the embedding methods that have the advantage of allowing an efficient embedding of a finite subspace in an infinite or semi-infinite substrate. Our results support the rotational model for surface reconstruction of the n X 1(n greater than or equal to 1) type. The reconstruction of the Si(110) surface was found to be removed, in general, upon chemisorption with Si adatoms and selectively in the presence of surface vacancies.