The reconstruction of the Si(110) surface and the chemisorption of the Si atom on this surface were 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. The results support a rotational model for a surface reconstruction of n x 1 (n>~1) type. The reconstruction of the Si(110) surface was generally found to be removed upon chemisorption with Si adatoms, and sometimes in the presence of surface vacancies.

The Reconstruction of the Si(110) Surface and its Interaction with Si Adatoms. M.Menon, N.N.Lathiotakis, A.N.Andriotis: Physical Review B, 1997, 56, 1412-5