SiH₂adsorption on the single dimer vacancy of the Si(100) surface

Abstract

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

Organic Functionalization at the Si(001) Dimer Vacancy Defect—Structure, Bonding, and Reactivity

“…Again, the pedestal mode (−321 kJ/mol) presents an exception as the former CC is cleaved in order to form two CH 2 fragments (see Figure ). The resulting structure is similar to the adsorption of SiH x molecules at the DV as calculated by tight binding approaches …”

“…The resulting structure is similar to the adsorption of SiH x molecules at the DV as calculated by tight binding approaches. 61 Bonding Analysis. To explain the trends in the adsorption energies of Table 2, pEDA calculations are performed as summarized in Table 3.…”

“…The resulting structure is similar to the adsorption of SiHx molecules at the DV as calculated by tight binding approaches. 60…”

Organic Functionalization at the Si(001) Dimer Vacancy Defect – Structure, Bonding and Reactivity

“…Again, the pedestal mode (-321 kJ/mol) presents an exception as the former C=C is cleaved in order to form two CH2 fragments (see Figure 8). The resulting structure is similar to the adsorption of SiHx molecules at the DV as calculated by tight binding approaches [56].…”