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.