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

Carbone, M., Caminiti, R. (2012). Adsorption sates and site conversions of phenylacetylene on Si (100)2 1 calculated by DFT. JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 11, 1089-1099 [10.1142/S0219633612500721].

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

CARBONE, MARILENA;
2012-01-01

Abstract

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
2012
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/03 - CHIMICA GENERALE E INORGANICA
Settore CHIM/02 - CHIMICA FISICA
English
Con Impact Factor ISI
Silicon; adsorption; bi-functionality; DFT.
Carbone, M., Caminiti, R. (2012). Adsorption sates and site conversions of phenylacetylene on Si (100)2 1 calculated by DFT. JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 11, 1089-1099 [10.1142/S0219633612500721].
Carbone, M; Caminiti, R
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/71807
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