Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces (Articolo in rivista)

Type

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

Label

• Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Silvestrelli, PL; Gleria, M; Milani, R; Boscoletto, AB (2006)
  Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces
  in Journal of inorganic and organometallic polymers and materials (Print)
  (literal)

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

• Silvestrelli, PL; Gleria, M; Milani, R; Boscoletto, AB (literal)

Pagina inizio

• 327 (literal)

Pagina fine

• 341 (literal)

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

• 16 (literal)

Rivista

• Journal of inorganic and organometallic polymers and materials (Rivista)

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, INFM, CNR, Trieste, Italy; Univ Padua, CNR, Ist Sci & Tecnol Mol, Dipartimento Sci Chim,Sez Padova, I-35131 Padua, Italy; Polimeri Europa, Tecnol Chim Base, I-30175 Venice, Italy (literal)

Titolo

• Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces (literal)

Abstract

• The interaction of hexachlorocyclophosphazene (HCCP) with the hydroxylated silicon-based surfaces is studied by a combination of XPS experimental analysis and theoretical ab initio simulations, including the estimate of the energy barriers via CI-NEB method to determine the minimum energy reaction paths. Several possible, stable chemisorbed configurations are found to exist, whose structural, energetic, and electronic properties have been analyzed in detail. The theoretical results are in good qualitative agreement with available experimental data. In particular, we get indications that water plays a crucial role in the surface functionalization with HCCP, although the presence of a suitable solvent (e.g. tetrahydrofuran, THF) seems to be essential. (literal)

Prodotto di

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• PIERLUIGI SILVESTRELLI (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• PIERLUIGI SILVESTRELLI (Unità di personale esterno)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

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

• Journal of inorganic and organometallic polymers and materials (Rivista)

Insieme di parole chiave di

• Parole chiave di "Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces" (Insieme di parole chiave)