Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study (Articolo in rivista)

Type
Label
  • Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp111150d (literal)
Alternative label
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo (2011)
    Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo (literal)
Pagina inizio
  • 4145 (literal)
Pagina fine
  • 4154 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 115 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 10 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Normale Superiore di Pisa; University of Pisa; Consiglio Nazionale delle Ricerche (CNR) (literal)
Titolo
  • Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study (literal)
Abstract
  • The optimal coverage of a silicon(111) surface functionalized with small organic chains is identified by a computational approach that combines quantum mechanical calculations and classical molecular dynamics simulations. Quantum mechanics is used to evaluate the binding energy of the adsorbed organic molecules. A specific and accurate force-field, developed previously, is employed to perform all-atom molecular dynamic simulations of differently functionalized surfaces in solution. Several coverage percentages with both amine- and methyl-terminated propyl chains are compared through their free energies, pair correlation functions, solvent distributions, and internal conformations. Both types of functionalization yield a coating of similar to 55%, but the alkyl-amine coverage free energy is remarkably lower in all cases due to more favorable interactions with the polar solvent. (literal)
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