Theoretical investigations on CH2CH–CH2OH on the Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces

Density functional theory simulations with cluster model are performed to investigate the reaction mechanism of CH2CH–CH2OH on the bare Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces and probe the factors that control the competition and selectivity of organic functionalization on the clean semiconductor surfaces. Our calculations indicate that the reaction pathway via O–H dissociation is favored in kinetic factors on the Si(1 0 0)-2 × 1 and the Ge(1 0 0)-2 × 1 surfaces. The dissociation can occur on a single dimer or across two adjacent dimers along a dimer row. Some candidate rearrangements after the dissociation of O–H bond on the Si(1 0 0)-2 × 1 surface are also described.