Otwarty dostęp

Determination of the electronic band structure of the rutile polymorph of TiO2: a quantum chemical approach


Zacytuj

[1] Zhao L., Han M., Lian J., Thin Solid Films, 516(10) (2008), 3394–3398. http://dx.doi.org/10.1016/j.tsf.2007.10.10210.1016/j.tsf.2007.10.102Search in Google Scholar

[2] Mosaddeq-Ur-Rahman Md., Murali Krishna K., Miki T., Soga T., Igarashi K., Tanemura S., Umeno M., Solar Energy Mat. Solar Cells, 48(1–4) (1997), 123–130. http://dx.doi.org/10.1016/S0927-0248(97)00080-910.1016/S0927-0248(97)00080-9Search in Google Scholar

[3] Brudnik A., Gorzkowska-Sobas A., Pamula E., Radecka M., Zakrzewska K., J. Power Sources — X Pol. Conf. on Syst. with Fast Ion. Trans., 173(2) (2007), 774–780. 10.1016/j.jpowsour.2007.05.084Search in Google Scholar

[4] Nozik A.J., Nature, 257 (1975), 383–386. http://dx.doi.org/10.1038/257383a010.1038/257383a0Search in Google Scholar

[5] Park Y.R., Kim K.J., Thin Solid Films, 484(1–2) (2005), 34–38. http://dx.doi.org/10.1016/j.tsf.2005.01.03910.1016/j.tsf.2005.01.039Search in Google Scholar

[6] Tian G.-L., He H.-B., Shao J.-D., Chin. Phys. Lett., 22(7) (2005), 1787–1789. http://dx.doi.org/10.1088/0256-307X/22/7/06210.1088/0256-307X/22/7/062Search in Google Scholar

[7] Baizaee S.M., Mousavi N., Phys. B: Cond. Matt., 404(16) (2009), 2111–2116. http://dx.doi.org/10.1016/j.physb.2009.01.01410.1016/j.physb.2009.01.014Search in Google Scholar

[8] Morgan B.J., Watson G.W., Surf. Sci., 601(21) (2007), 5034–5041. http://dx.doi.org/10.1016/j.susc.2007.08.02510.1016/j.susc.2007.08.025Search in Google Scholar

[9] Zhang Y.-F., Lin W., Li Y., Ding K.-N., Li J.-Q., J. Phys. Chem. B, 109 (2005), 19270–19277. http://dx.doi.org/10.1021/jp052362510.1021/jp052362516853489Search in Google Scholar

[10] Nilsing M., Persson P., Lunell S., Ojamae L., J. Phys. Chem. C, 111 (2007), 12116–12123. http://dx.doi.org/10.1021/jp072253l10.1021/jp072253lSearch in Google Scholar

[11] Dovesi R., Saunders V.R., Roetti R., Orlando R., Zicovich-wilson C.M., Pascale F., Civalleri B., Doll K., Harrison N.M., Bush I.J., Darco P., Llunell M., CRYSTAL06, Release: 1.0; V1.0.2 fix-sequential executable; CRYSTAL06 User’s Manual, University of Torino, Torino, 2006. Search in Google Scholar

[12] Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A, Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery Jr. J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannen-Berg J.J., Dapprich S., Daniels A.D., Farkas O., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J., Gaussian 09. Revision A.02, Gaussian, Inc., Wallingford CT, 2009. Search in Google Scholar

[13] Searle B.G., Comp. Phys. Commun., 137 (2001), 25. http://dx.doi.org/10.1016/S0010-4655(01)00170-910.1016/S0010-4655(01)00170-9Search in Google Scholar

[14] Vosko S.H., Wilk L., Nusair M., Can. J. Phys., 58(8) (1980), 1200. http://dx.doi.org/10.1139/p80-15910.1139/p80-159Search in Google Scholar

[15] Bredow T., Heitjans P., Wilkening M., Phys. Rev. B, 70 (2004), 115111. http://dx.doi.org/10.1103/PhysRevB.70.11511110.1103/PhysRevB.70.115111Search in Google Scholar

[16] Cora F., Mol. Phys., 103 (2005), 2483–2496. http://dx.doi.org/10.1080/0026897050017965110.1080/00268970500179651Search in Google Scholar

[17] Muscat J., PhD Thesis, University of Manchester, Manchester, 1999. Search in Google Scholar

[18] Scaranto J., Giorgianni S., J. Mol. Struct. THEOCHEM, 858 (2008), 72–76. http://dx.doi.org/10.1016/j.theochem.2008.02.02710.1016/j.theochem.2008.02.027Search in Google Scholar

[19] Burdett J.K., Hughbanks T., Miller G.J., Richardson Jr. J.W., Smith J.V., J. Am. Chem. Soc., 109 (1987), 3639–3646. http://dx.doi.org/10.1021/ja00246a02110.1021/ja00246a021Search in Google Scholar

[20] Tasker P.W., J. Phys. C: Solid State Phys., 12 (1979), 4977–4984. http://dx.doi.org/10.1088/0022-3719/12/22/03610.1088/0022-3719/12/22/036Search in Google Scholar

[21] Lipkowitz K.B., Boyd B.D., Larter R., Cundari T.R., Rev. Comput. Chem., 21 (2005), 70. Search in Google Scholar

[22] Kiejna A., Pabisiak T., Gao S.W., J. Phys.: Cond. Matt., 18(17) (2006), 4209. http://dx.doi.org/10.1088/0953-8984/18/17/00910.1088/0953-8984/18/17/009Search in Google Scholar

[23] Satoru F., Taka-Aki I., Hiroshi O., J. Phys. Chem. B, 109 (2005), 8557–8561. http://dx.doi.org/10.1021/jp051203i10.1021/jp051203iSearch in Google Scholar

[24] Tanemura S., Miao L., Jin P., Kaneko K., Terai A., Nabatova-Gabain N., App. Surf. Sci. — 11 thIntern. Conf. on Solid Films and Surf., 212–213 (2003), 654–660. 10.1016/S0169-4332(03)00015-1Search in Google Scholar

[25] Muscat J., Wander A., Harrison N.M., Chem. Phys. Lett., 342(3–4) (2001), 397–401. http://dx.doi.org/10.1016/S0009-2614(01)00616-910.1016/S0009-2614(01)00616-9Search in Google Scholar

[26] Pascual J., Camassel J., Mathieu H., Phys. Rev. B, 18(10) (1978), 5606–5614. http://dx.doi.org/10.1103/PhysRevB.18.560610.1103/PhysRevB.18.5606Search in Google Scholar

[27] Nowotny J., Bak T., Burg T., Nowotny M.K., Sheppard L.R., J. Phys. Chem. C, 111 (2007), 9769–9778. http://dx.doi.org/10.1021/jp067869+10.1021/jp067869+Search in Google Scholar

[28] Zhang Y., Tang T.-T., Girit C., Hao Z., Martin M.C., Zettl A., Crommie M.F., Ron Shen Y., Wang F., Nature, 459 (2009), 820–823. http://dx.doi.org/10.1038/nature0810510.1038/nature0810519516337Search in Google Scholar

[29] Von Oertzen G.U., Gerson A.R., Int. J. Quant. Chem., 106(9) (2006), 2054–2064. http://dx.doi.org/10.1002/qua.2100710.1002/qua.21007Search in Google Scholar

[30] Kasowski R.V., Tait R.H., Phys. Rev. B, 20(12) (1979), 5168–5177. http://dx.doi.org/10.1103/PhysRevB.20.516810.1103/PhysRevB.20.5168Search in Google Scholar

[31] Mor G.K., Varghese O.K., Paulose M., Grimes C.A., Adv. Funct. Mater., (2005), 1291–1296. 10.1002/adfm.200500096Search in Google Scholar

[32] Yu J., Xiang Q., Zhou M., Appl. Catal. B: Envir., 90(3–4) (2009), 595–602. http://dx.doi.org/10.1016/j.apcatb.2009.04.02110.1016/j.apcatb.2009.04.021Search in Google Scholar

[33] Lin F., Zhou G., Li Z., Li J., Wu J., Duan W., Chem. Phys. Lett., 475(1–3) (2009), 82–85. http://dx.doi.org/10.1016/j.cplett.2009.05.01810.1016/j.cplett.2009.05.018Search in Google Scholar

[34] Wu X., Jiang Q.-Z., Ma Z.-F., Fu M., Shangguan W.-F., Solid State Commun., 136(9–10) (2005), 513–517. http://dx.doi.org/10.1016/j.ssc.2005.09.02310.1016/j.ssc.2005.09.023Search in Google Scholar

[35] Macak J.M., Tsuchiya H., Ghicov A., Yasuda K., Hahn R., Bauer S., Schmuki P., Curr. Opinion in Solid State and Mater. Sci., 11(1–2) (2007), 3–18. http://dx.doi.org/10.1016/j.cossms.2007.08.00410.1016/j.cossms.2007.08.004Search in Google Scholar

[36] Tsai Ch.-ch., Nian J.-N., Teng H., App. Surf. Sci., 253(4) (2006), 1898–1902. http://dx.doi.org/10.1016/j.apsusc.2006.03.03510.1016/j.apsusc.2006.03.035Search in Google Scholar

[37] Zlamal M., Macak J.M., Schmuki P., Krysa J., Electrochem. Commun., 9(12) (2007), 2822–2826. http://dx.doi.org/10.1016/j.elecom.2007.10.00210.1016/j.elecom.2007.10.002Search in Google Scholar

[38] Lai Y., Zhuang H., Sun L., Chen Z., Lin Ch., Electrochim. Acta, 54(26) (2009), 6536–6542. http://dx.doi.org/10.1016/j.electacta.2009.06.02910.1016/j.electacta.2009.06.029Search in Google Scholar

[39] Yang Y., Wang X., Li L., Mat. Sci. Eng.: B, 149(1) (2008), 58–62. http://dx.doi.org/10.1016/j.mseb.2007.12.00610.1016/j.mseb.2007.12.006Search in Google Scholar

[40] Chen X., Schriver M., Suen T., Mao S.S., Thin Solid Films, 515(24) (2007), 8511–8514. http://dx.doi.org/10.1016/j.tsf.2007.03.11010.1016/j.tsf.2007.03.110Search in Google Scholar

[41] Bandura A.V. Evarestov R.A., Surf. Sci., 603(18) (2009), L117–L120. http://dx.doi.org/10.1016/j.susc.2009.07.04110.1016/j.susc.2009.07.041Search in Google Scholar

[42] Liu Z., Zhang Q., Qin L.-C., Solid State Commun., 141(3) (2007), 168–171. http://dx.doi.org/10.1016/j.ssc.2006.09.05510.1016/j.ssc.2006.09.055Search in Google Scholar

[43] Du G.H., Chen Q., Che R.C., Yuan Z.Y., Peng L.M., App. Phys. Lett., 79(22) (2001), 3702–3704. http://dx.doi.org/10.1063/1.142340310.1063/1.1423403Search in Google Scholar

[44] Wang Y.Q., Hu G.Q., Duan X.F., Sun H.L., Xue Q.K., Chem. Phys. Lett., 365(5–6) (2002), 427–431. http://dx.doi.org/10.1016/S0009-2614(02)01502-610.1016/S0009-2614(02)01502-6Search in Google Scholar

eISSN:
2083-124X
ISSN:
2083-1331
Język:
Angielski
Częstotliwość wydawania:
4 razy w roku
Dziedziny czasopisma:
Materials Sciences, other, Nanomaterials, Functional and Smart Materials, Materials Characterization and Properties