ADSORPTION STATES AND SITE CONVERSIONS OF PHENYLACETYLENE ON Si(100)2 × 1 CALCULATED BY DFT-Reference-Cited by-同舟云学术

ADSORPTION STATES AND SITE CONVERSIONS OF PHENYLACETYLENE ON Si(100)2 × 1 CALCULATED BY DFT

Published:2012-10 Issue:05 Volume:11 Page:1089-1099
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

CARBONE MARILENA¹,CAMINITI RUGGERO²

Affiliation:

1. Department Chemical Science and Technologies, University Tor Vergata Via della Ricerca Scientifica, 1-00133 Roma, Italy

2. Department Chemistry, University La Sapienza, P.le A. Moro, 5-00185 Roma, Italy

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 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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633612500721

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