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

doi:10.1002/qua.10729

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 journal › Article › peer-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 language	English
Pages (from-to)	349-354
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	96
Issue number	4
DOIs	https://doi.org/10.1002/qua.10729
Publication status	Published - 2004 Feb 5
Externally published	Yes

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

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10.1002/qua.10729

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

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.",

keywords = "Ab initio, Band gap, DFT, Excitation shift, Ti silicalite, V ion implantation",

author = "Zhanpeisov, {Nurbosyn U.} and Yukiya Kanazawa and Hiromi Yamashita and Masakazu Anpo",

year = "2004",

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volume = "96",

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T2 - Ab initio and Density Functional Theory Study

AU - Zhanpeisov, Nurbosyn U.

AU - Kanazawa, Yukiya

AU - Yamashita, Hiromi

AU - Anpo, Masakazu

PY - 2004/2/5

Y1 - 2004/2/5

N2 - 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.

AB - 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.

KW - Ab initio

KW - Band gap

KW - DFT

KW - Excitation shift

KW - Ti silicalite

KW - V ion implantation

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JF - International Journal of Quantum Chemistry

IS - 4

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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