Logo del repository
  1. Home
 
Opzioni

X-Ray absorption spectroscopy of titanium oxide by Time Dependent Density Functional calculations

FRONZONI, GIOVANNA
•
DE FRANCESCO, RENATO
•
STENER, MAURO
•
CAUSA' M.
2006
  • journal article

Periodico
JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Abstract
The potentiality of the time dependent density functional theory (TDDFT) for the description of core excitation spectra (XAS) in transition metal oxides is analyzed, considering the rutile form of TiO2 as a test case. Cluster models are adopted to mimic the bulk, embedded within an array of point charges to simulate the Madelung potential. All of the edges, titanium and oxygen K and titanium L edges, are considered, and the TDDFT results are compared with the experimental data in order to assess the performance of the theoretical approach in dealing with this complex class of compounds. Satisfactory results have been obtained for the Ti and O K edges, while in the case of the Ti L edge some discrepancies with the experiment are still present. The configuration mixing explicitly included in the TDDFT model strongly influences the distribution of the 2p metal oscillator strength. The origin of the spectral features is investigated with the help of the partial density of the virtual state
DOI
10.1021/jp057353a
Archivio
http://hdl.handle.net/11368/1701251
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-33745796585
Diritti
metadata only access
Soggetti
  • X-ray Absorption

  • NEXAFS

  • TiO2

Web of Science© citazioni
49
Data di acquisizione
Mar 1, 2024
Visualizzazioni
1
Data di acquisizione
Apr 19, 2024
Vedi dettagli
google-scholar
Get Involved!
  • Source Code
  • Documentation
  • Slack Channel
Make it your own

DSpace-CRIS can be extensively configured to meet your needs. Decide which information need to be collected and available with fine-grained security. Start updating the theme to match your nstitution's web identity.

Need professional help?

The original creators of DSpace-CRIS at 4Science can take your project to the next level, get in touch!

Realizzato con Software DSpace-CRIS - Estensione mantenuta e ottimizzata da 4Science

  • Impostazioni dei cookie
  • Informativa sulla privacy
  • Accordo con l'utente finale
  • Invia il tuo Feedback