We study chemisorbed configurations of C3H6O2 on the extended H:Si(100) surface, through first-principles density-functional calculations in a supercell approach. We demonstrate that oxygen-bonded organic monolayers on this silicon substrate is thermodynamically very stable, and comparing several Si-O-C and Si-C linked configurations, we find that the doubly-O-bonded configuration is favored and should lead to ordered SAMs. We find, moreover, that the Si-O-C bridge in this case does not block charge transfer from surface to molecule.

Ab-initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces / C. S., Cucinotta; Ruini, Alice; Molinari, Elisa; M. J., Caldas. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - ELETTRONICO. - 108:(2004), pp. 17278-17280. [10.1021/jp0460902]

Ab-initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces

RUINI, Alice;MOLINARI, Elisa;
2004-01-01

Abstract

We study chemisorbed configurations of C3H6O2 on the extended H:Si(100) surface, through first-principles density-functional calculations in a supercell approach. We demonstrate that oxygen-bonded organic monolayers on this silicon substrate is thermodynamically very stable, and comparing several Si-O-C and Si-C linked configurations, we find that the doubly-O-bonded configuration is favored and should lead to ordered SAMs. We find, moreover, that the Si-O-C bridge in this case does not block charge transfer from surface to molecule.
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Ab-initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces / C. S., Cucinotta; Ruini, Alice; Molinari, Elisa; M. J., Caldas. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - ELETTRONICO. - 108:(2004), pp. 17278-17280. [10.1021/jp0460902]
C. S., Cucinotta; Ruini, Alice; Molinari, Elisa; M. J., Caldas
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/303949
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