Ab-initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces (Articolo in rivista)

Type
Label
  • Ab-initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp0460902 (literal)
Alternative label
  • RUINI, ALICE (1); Cucinotta, Clotilde S. (1); MOLINARI, ELISA (1); Caldas, Marilia J. (1,2) (2004)
    Ab-initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces
    in The journal of physical chemistry. B
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • RUINI, ALICE (1); Cucinotta, Clotilde S. (1); MOLINARI, ELISA (1); Caldas, Marilia J. (1,2) (literal)
Pagina inizio
  • 17278 (literal)
Pagina fine
  • 17280 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jp0460902 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 108 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (1) INFM National Center on nanoStructures and bioSystems at Surfaces (S3) and Dipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy, and (2) Instituto de Fisica, Universidade de São Paulo, Ciudade Universitaria, 05508-900 São Paulo, Brazil (literal)
Titolo
  • Ab-initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces (literal)
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. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Autore CNR di
Prodotto
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Insieme di parole chiave di
data.CNR.it