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. 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. (C) 2003 Wiley Periodicals, Inc.