Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations (Articolo in rivista)

Type
Label
  • Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Silvestrelli, PL; Toigo, F; Ancilotto, F (2006)
    Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Silvestrelli, PL; Toigo, F; Ancilotto, F (literal)
Pagina inizio
  • 12022 (literal)
Pagina fine
  • 12028 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 110 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy; DEMOCRITOS Natl Simulat Ctr, Trieste, Italy (literal)
Titolo
  • Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations (literal)
Abstract
  • The properties of interfacial water on Cl- and H-terminated Si( 111) surfaces are investigated using a first-principles approach and characterized by means of energetic analysis combined with hydrogen-bond counting. The interaction of water with both substrates is found to be significantly weak, although bonding with the Cl- terminated Si( 111) surface is relatively stronger because of the electrostatic contribution. According to a molecular picture for attributing the hydrophilic/hydrophobic character, both surfaces should be considered hydrophobic, at variance with the interpretation of recent ultrafast electron crystallography experiments, which seems instead to support a hydrophilic nature of the Cl- terminated Si( 111) substrate. (literal)
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