Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation (Articolo in rivista)

Type

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

Label

• Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1021/la5014973 (literal)

Alternative label

• Li, Cui; Monti, Susanna; Agren, Hans; Carravetta, Vincenzo (2014)
  Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation
  in Langmuir
  (literal)

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

• Li, Cui; Monti, Susanna; Agren, Hans; Carravetta, Vincenzo (literal)

Pagina inizio

• 8819 (literal)

Pagina fine

• 8828 (literal)

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

• 30 (literal)

Rivista

• Langmuir (Rivista)

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

• 10 (literal)

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

• 29 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Royal Institute of Technology; CNR IPCF; Consiglio Nazionale delle Ricerche (CNR) (literal)

Titolo

• Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation (literal)

Abstract

• Owing to the importance of bioinorganic interface properties for the biocompatibility of implants and for biosensing technology, it has become indispensable to gain understanding of their crucial structure property relations at the atomistic level. Motivated by this fact, we use cysteine amino acid on perfect and defective TiO2(110) surfaces as model systems and study adsorption by means of classical all-atom reactive molecular dynamics and ab initio O 1s, N 1s, and S 2p photoemission spectra (XPS) simulations of the most relevant adsorbate structures. By analysis of the dynamics results and a detailed comparison with spectra recently collected for this adsorbate, we obtain conclusions of both general and particular character. It is shown that the interaction of cysteine with the TiO2(110) surface has multipoint character involving the carboxylic group as well as the amino and sulfur groups. The proton-transfer reactivity of cysteine is enhanced by the presence of the surface, and different forms of cysteines are confirmed to be present in the adsorbate. A general conclusion is that reactive force field dynamics combined with selected spectroscopy provides a viable path to understanding bioinorganic surfaces with ramifications for the design of such surfaces for future technological applications. (literal)

Prodotto di

• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Istituto per i processi chimico-fisici (IPCF) (Istituto)

Autore CNR

• SUSANNA MONTI (Unità di personale interno)
• VINCENZO CARRAVETTA (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)

Autore CNR di

• SUSANNA MONTI (Unità di personale interno)
• VINCENZO CARRAVETTA (Unità di personale interno)

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

• Langmuir (Rivista)

Insieme di parole chiave di

• Parole chiave di "Cysteine on TiO2(110): A Theoretical Study by Reactive Dynamics and Photoemission Spectra Simulation" (Insieme di parole chiave)