First-Principles Study of Water Ice Adsorption on the Methyl-Terminated Si(111) Surface (Articolo in rivista)

Type
Label
  • First-Principles Study of Water Ice Adsorption on the Methyl-Terminated Si(111) Surface (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp202704c (literal)
Alternative label
  • A. Ambrosetti, F. Costanzo, P.L. Silvestrelli (2011)
    First-Principles Study of Water Ice Adsorption on the Methyl-Terminated Si(111) Surface
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • A. Ambrosetti, F. Costanzo, P.L. Silvestrelli (literal)
Pagina inizio
  • 12121 (literal)
Pagina fine
  • 12127 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 115 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 7 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 24 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Padua, Dipartimento Fis, I-35131 Padua, Italy (literal)
Titolo
  • First-Principles Study of Water Ice Adsorption on the Methyl-Terminated Si(111) Surface (literal)
Abstract
  • The properties of water adsorbed on the methyl-terminated Si(111) surface, CH3:Si(111), are investigated using a first principles approach to complement a recent experimental study. We confirm the existence of weak hydrogen bonds between water and the substrate; however we show that the bonding configuration is different from that assumed in the analysis of the experimental data. In fact, a water molecule prefers to interact with the substrate by adopting a \"face\" approach direction in which a H atom points toward the C atom of the methyl group; instead the suggested \"vertex\" configuration, characterized by a weak C-H center dot center dot center dot OH2 hydrogen bond, turns out to be clearly unfavored. This behavior resembles that observed in the study of hydrogen bonding in the methane-water complex. Our energetic analysis indicates that water water interactions are much stronger than those between water and the substrate, thus confirming the hydrophobic behavior of the CH3:Si(111) surface, although the contact-angle estimate (73 degrees), in good agreement with the reported experimental value, is also compatible with a partially wettable character of the substrate. (literal)
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