Active Center Induced by Vibronic Interactions in V2O5/SiO2
Original Paper
First Online:
Abstract
The vibronic interactions in a photocatalyst, isolated vanadium oxide on silica, is investigated theoretically employing a vibronic model. The T 1 state gives rise to a Jahn-Teller distortion after the excitation. The HOMO is destabilized against the JT distortion, while the system is stabilized because of the JT effect.
Keywords
Vibronic coupling Jahn-Teller effect Photocatalyst Vanadium oxideNotes
Acknowledgments
Numerical calculation was partly performed in the Supercomputer Laboratory of Kyoto University and Research Center for Computational Science, Okazaki, Japan. This work was partially supported by Grant-in-Aid for Scientific Research on Priority Areas, “Molecular theory for real system” (20038028) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT).
References
- 1.Yoshida S, Magatani Y, Noda S, Funabiki T (1981) Chem Commun 601Google Scholar
- 2.Yoshida S, Tanaka T, Okada M, Funabiki T (1984) J Chem Soc Faraday Trans 80:119CrossRefGoogle Scholar
- 3.Tanaka T, Ooe M, Funabiki T, Yoshida S (1986) J Chem Soc Faraday Trans 82:35CrossRefGoogle Scholar
- 4.Amano F, Tanaka T, Funabiki T (2004) Langmuir 20:4236CrossRefGoogle Scholar
- 5.Yoshida S, Tanaka T, Hanada T, Hiraiwa T, Kanai H, Funabiki T (1992) Catal Lett 12:277CrossRefGoogle Scholar
- 6.Teramura K, Hosokawa T, Ohuchi T, Shishido T, Tanaka T (2008) Chem Phys Lett 460:478 (and the references therein)CrossRefGoogle Scholar
- 7.Gritscov AM, Shvets VA, Kazansky VB (1975) Chem Phys Lett 35:511CrossRefGoogle Scholar
- 8.Kobayashi H, Yamaguchi M, Tanaka T, Yoshida S (1985) J Chem Soc Faraday Trans 81:1513CrossRefGoogle Scholar
- 9.Tran K, Hanning-Lee MA, Biswas A, Stiegman AE, Scott GW (1995) J Am Chem Soc 117:2618CrossRefGoogle Scholar
- 10.Bersuker IB (1984) The Jahn-Teller effect and vibronic interactions in modern chemistry. Plenum, New YorkGoogle Scholar
- 11.Bersuker IB, Polinger VZ (1989) Vibronic interaction in molecules and crystals. Springer, BerlinGoogle Scholar
- 12.Bersuker IB (2006) The Jahn-Teller effect. Cambridge University Press, CambridgeGoogle Scholar
- 13.Gaussian 03, Revision C.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann E, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, KomaromiI, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, and Pople JA (2004) Gaussian Inc., Wallingford, CTGoogle Scholar
- 14.Anpo M, Tanahashi I, Kubokawa Y (1980) J Phys Chem 84:3440CrossRefGoogle Scholar
- 15.Iwamoto M, Furukawa H, Matsukami K, Takenaka T, Kagawa T (1983) J Am Chem Soc 105:3719CrossRefGoogle Scholar
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