Adsorption sates and site conversions of phenylacetylene on Si (100)2 1 calculated by DFT

The adsorption on Si(100)2 1 of PhenylAcetilene (PA), a bifunctional molecule with a phenyl ring and a triple bond, may occur through each group, selectively, or both functional groups simultaneously. The most favorable adsorption sites upon adsorption were calculated by DFT. Furthermore, several energy barriers were calculated: The ones connecting the physisorbed to the chemisorbed states, as well as the interconversion barriers of di®erent chemisorbed states. The conversion of physisorbed-to-chemisorbed states has barriers of 0.11 0.19 eV. The barriers of sites inter-conversions are all higher (1.11 1.36 eV) and suggest a di±cult post-chemisorption surface rearrangemen