Intrinsic Band Gap Shift in Ti Silicalites Modified by V Ion Implantation: Ab initio and Density Functional Theory Study

Nurbosyn U. Zhanpeisov, Yukiya Kanazawa, Hiromi Yamashita, Masakazu Anpo

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Ab initio and density functional theory quantum chemical calculations show that both the tetrahedrally coordinated V ions and highly dispersed titanium oxide species in the V ion-implanted Ti silicalites have the tendency to locate in next-neighboring positions via the formation of a Ti-O-V linkage. The latter was found to play an important role in modifying the electronic nature of the Ti silicalite photocatalysts to enable the absorption band to shift to longer wavelength regions.

Original languageEnglish
Pages (from-to)349-354
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume96
Issue number4
DOIs
Publication statusPublished - 2004 Feb 5
Externally publishedYes

Keywords

  • Ab initio
  • Band gap
  • DFT
  • Excitation shift
  • Ti silicalite
  • V ion implantation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Intrinsic Band Gap Shift in Ti Silicalites Modified by V Ion Implantation: Ab initio and Density Functional Theory Study'. Together they form a unique fingerprint.

Cite this