Abstract
The energetic and structural properties ofSiH2 adsorbed on the single dimer vacancy (SDV) of theSi(100)-c(4 × 2) surface have been studied by using empirical tight-binding (ETB) total energy calculations. The adsorptionsof SiH2,SiH2 with a hydrogenadatom (SiH2+H)and SiH2 with twohydrogen adatoms (SiH2+2H) on the Si(100) surface with SDV structure have been studied. Threepossible sites (A, B and C) are found in each case. Adsorbing ofSiH2 or H on the SDV makes the structure of the SDV change. When a unit ofSiH2 is adsorbed on the SDV, the A site is more stable than the B site. IfSiH2+H orSiH2+2H is adsorbed on the SDV, the relative stability of the A site and B site reverses. The C siteis found to be the least stable site in all cases.
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