Excited states analysis of sulfur substitutional impurities on (ZnO)6 clusters using DFT and TD-DFT

Journal of Molecular Structure: THEOCHEM

Volumn 957, Issue 1-3, 2010, Pages 100-107

  Hidalgo, Manuel Alberto Flores ^a   Jiménez, Diana Barraza ^b   Glossman Mitnik, Daniel ^a  

^a CENTRO DE INVESTIGACIÓN EN MATERIALES AVANZADOS   (Mexico)

^b CENTRO DE INVESTIGACIÓN EN ALIMENTACIÓN Y DESARROLLO   (Mexico)

Author keywords

Zinc Oxide

Indexed keywords

EID: 77956191507     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.07.016     Document Type: Article

References (39)

1. Pan Z.W., Dai Z.R., Wang Z.L. Science 2001, 291:1947.
2. Kong X.Y., Ding Y., Yang R., Wang Z.L. Science 2004, 303:1348.
3. Kong X.Y., Wang Z.L. Nano Lett. 2003, 3:1625.
4. Gao P.X., Wang Z.L. J. Am. Chem. Soc. 2003, 125:11299.
5. Schroer P., Kruger P., Pollmann J. Phys. Rev. B 1993, 47:6971.
6. Vogel D., Kruger P., Pollmann J. Phys. Rev. B 1995, 52:R14316.
7. Usuda M., Hamada N., Kotani T., Schilfgaarde M.V. Phys. Rev. B 2002, 66:125101.
8. Wang L.G., Zunger A. Phys. Rev. Lett. 2003, 90:256401.
9. Meyer B., Marx D. Phys. Rev. B 2003, 67:035403.
10. Freeman C.L., Claeyssens F., Allan N.L. Phys. Rev. Lett. 2006, 96:66102.
11. Tu Z.C., Hu X. Phys. Rev. B 2006, 74:035434.
12. Erkoc S., Kökten H. Physica E 2005, 28:162.
13. Behrman E.C., Foehrweiser R.K., Myers J.R., French B.R. Phys. Rev. A 1994, 49:R1543.
14. Matxain J.M., Fowler J.E., Ugalde J.M. Phys. Rev. A 2000, 62:053201.
15. Matxain J.M., Mercero J.M., Fowler J.E., Ugalde J.M. J. Am. Chem. Soc. 2003, 125:9494.
16. Jain A., Kumar V., Kawazoe Y. Comput. Mater. Sci. 2006, 36:258.
17. Pichierri F. J. Mol. Struct. (Theochem) 2004, 686:57.
18. Pan J.H., Chiu H.L., Wang B.C. J. Mol. Struct. (Theochem) 2005, 725:89.
19. Hwan-Park Y.H., Rho H.H., Park N.G., Kim Y.S. Current Appl. Phys. 2006, 6:691.
20. Glossman-Mitnik D., Barraza-Jiménez D., Flores-Hidalgo A., Rodríguez-Valdez L.M. J. Mol. Struct. (Theochem) 2008, 863:99.
21. Barraza-Jimenez D., Flores-Hidalgo A., Glossman-Mitnik D. J. Mol. Struct. (Theochem) 2008, 894:64.
22. Yua Z.G., Wua P., Gong H. Physica B 2007, 401-402:417.
23. Ginley D.S., Bright C. MRS Bull. 2000, 25:15.
24. Shen G., Cho J.H., Yoo J.K., Yi G.C., Lee C.J. J. Phys. Chem. B 2005, 109:5491.
25. Shen G., Cho J.H., Jung S.I., Lee C.J. Chem. Phys. Lett. 2005, 401:529.
26. Zhao M., Xia Y., Tanb Z. Phys. Lett. A 2007, 372:39.
27. McLoughlin, Hough P., Costello J., McGlynn E., Mosnier J.P. Ultramicroscopy 2009, 109:399.
28. M. A. Flores Hidalgo, D. Barraza Jiménez, D. Glossman-Mitnik, THEOCHEM Manuscript Draft.
29. Wang B., Nagase S., Zhao J., Wang G. J. Phys. Chem. C 2007, 111:4956.
30. Cheng X., Li F., Zhao Y. J. Mol. Struct. (Theochem) 2009, 894:121.
31. Becke A.D. J.Chem. Phys. 1993, 104:5648.
32. Lee C., Yang R., Parr G. Phys. Rev. B 1988, 37:785.
33. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., 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 J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., Pople J.A. GAUSSIAN03, Revision B.01 2003, Gaussian Inc., Pittsburgh, PA.
34. Tozer D.T., Handy N.C. Phys. Chem. 2000, 2:2117.
35. Pratt C., Dunitz J. Acta Crystallogr. 1990, B46:795.
36. Schrier J., Demchenko D.O., Wang L.W. Nano Lett. 2007, 7:2377.
37. Sowa H., Ahsbahs H. J. Appl. Crystallogr. 2006, 39(2):169.
38. Kihara K., Donnay G. Can. Mineral. 1985, 23:647.
39. Kisi E.H., Elcombe M.M. Acta Crystallogr. C 1989, 45:1867-1870.