The adsorption on Si(100)2 x 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 different 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 difficult post-chemisorption surface rearrangement.
ADSORPTION STATES AND SITE CONVERSIONS OF PHENYLACETYLENE ON Si(100)2 × 1 CALCULATED BY DFT / Marilena, Carbone; Caminiti, Ruggero. - In: JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY. - ISSN 0219-6336. - STAMPA. - 11:5(2012), pp. 1089-1099. [10.1142/s0219633612500721]
ADSORPTION STATES AND SITE CONVERSIONS OF PHENYLACETYLENE ON Si(100)2 × 1 CALCULATED BY DFT
CAMINITI, Ruggero
2012
Abstract
The adsorption on Si(100)2 x 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 different 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 difficult post-chemisorption surface rearrangement.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
