Intrinsic band gap shift in Ti silicalites modified by V ion implantation: Ab initio and density functional theory study

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....

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 96; no. 4; pp. 349 - 354
Main Authors Zhanpeisov, Nurbosyn U., Kanazawa, Yukiya, Yamashita, Hiromi, Anpo, Masakazu
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc., A Wiley Company 2004
Subjects
ab initio
band gap
DFT
excitation shift
Ti silicalite
V ion implantation
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Summary: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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Bibliography:ArticleID:QUA10729
ark:/67375/WNG-604BQ0G6-J
istex:0CEBCA96209308539B259A0D05CF32F9FEA72759
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.10729