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

• Published in: International 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
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 2004
• Subjects: ab initio; band gap; DFT; excitation shift; Ti silicalite; V ion implantation

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....