Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid (Articolo in rivista) (literal)

Anno

• 2005-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/ja042963u (literal)

Alternative label

• Cicero G.; Grossman, JC.; Catellani A.; Galli G. (2005)
  Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid
  in Journal of the American Chemical Society (Online)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Cicero G.; Grossman, JC.; Catellani A.; Galli G. (literal)

Pagina inizio

• 6830 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• KeyWords Plus: 1ST PRINCIPLES SIMULATIONS; FUNCTIONAL THEORY; LIQUID WATER; SILICON; H2O; SI(100)-(2X1); ADSORPTION; INTERFACE; ACCURACY (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 127 (literal)

Rivista

• Journal of the American Chemical Society (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• CNR-IMEM, Lawrence Livermore Natl Lab, Livermore USA (literal)

Titolo

• Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid (literal)

Abstract

• We present a microscopic model of the interface between liquid water and a hydrophilic, solid surface, as obtained from ab initio molecular dynamics simulations. In particular, we focused on the (100) surface of cubic SiC, a leading semiconductor candidate for biocompatible devices. Our results show that in the liquid in contact with the clean substrate, molecular dissociation occurs in a manner unexpectedly similar to that observed in the gas phase. After full hydroxylation takes place, the formation of a thin (∼ 3 A) interfacial layer is observed, which has higher density than bulk water and forms stable hydrogen bonds with the substrate. The presence of this thin layer points at rather weak effects on the structural properties of water induced by a one-dimensional confinement between ∼ 1.3 nm hydrophilic substrates. In addition, our results show that the liquid does not uniformly wet the surface, but molecules preferably bind along directions parallel to the Si climer rows. (literal)

Prodotto di

• Istituto dei materiali per l'elettronica ed il magnetismo (IMEM) (Istituto)
• Sviluppo, caratterizzazione strutturale e modelling di strutture avanzate per elettronica (MD.P05.002.001) (Modulo)

Autore CNR

• ALESSANDRA CATELLANI (Unità di personale interno)
• GIANCARLO CICERO (Persona)

Insieme di parole chiave

• Keywords of "Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto dei materiali per l'elettronica ed il magnetismo (IMEM) (Istituto)
• Sviluppo, caratterizzazione strutturale e modelling di strutture avanzate per elettronica (MD.P05.002.001) (Modulo)

Autore CNR di

• ALESSANDRA CATELLANI (Unità di personale interno)
• GIANCARLO CICERO (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of the American Chemical Society (Rivista)

Insieme di parole chiave di

• Keywords of "Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid" (Insieme di parole chiave)