A density functional theory study on the structures and energetics of CdmTen clusters (m + n ≤ 6)

Computational Materials Science

Volumn 45, Issue 4, 2009, Pages 912-920

  Peköz, Rengin ^a   Erkoç, Şakir ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

CdTe clusters; Density functional theory; Dissociation channels; Structural properties; Structural stability; Vibrational spectra

Indexed keywords

A DENSITIES; CDTE CLUSTERS; DENSITY-FUNCTIONAL METHODS; DISSOCIATION CHANNELS; FRONTIER MOLECULAR ORBITALS; GEOMETRIC STRUCTURES; INFRARED INTENSITIES; LUMO ENERGIES; STRUCTURAL FEATURES; STRUCTURAL STABILITY; VIBRATIONAL FREQUENCIES;

BINDING ENERGY; CADMIUM ALLOYS; CADMIUM COMPOUNDS; CARBON NANOTUBES; DISSOCIATION; MOLECULAR ORBITALS; MOLECULAR SPECTROSCOPY; STABILITY; TELLURIUM COMPOUNDS; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 67349144404     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.12.019     Document Type: Article

References (31)

1. Kamat P.V. Chem. Rev. 93 (1993) 267-300
2. Cox S.D., Gier T.E., Stucky G.D., and Bierlein J.J. J. Am. Chem. Soc. 110 (1988) 2986-2987
3. Wang Y., and Herron N.J. J. Phys. Chem. 92 (1988) 4988-4994
4. Feng J.Y., and Xie J.Q. J. Crystal Growth 187 (1998) 387-390
5. Brigham E.S., Weisbecker C.S., Rudzinski W.E., and Mallouk T.E. Chem. Mater. 8 (1996) 2121-2127
6. Chandra S., Sundari S.T., Raghavan G., and Tyagi A.K. J. Phys. D: Appl. Phys. 36 7 (2003) 2121-2129
7. Zhao J., Chen X., and Wang G. Europhys. Lett. 28 5 (1994) 311-315
8. Strojecki M., Ruszczak M., Łukomski M., and Koperski J. Chem. Phys. 340 (2007) 171-180
9. Flad H.-J., Schautz F., Wang Y., Dolg M., and Savin A. Eur. Phys. J. D 6 (1999) 243-254
10. Erkoç S. Phys. Stat. Sol. (B) 155 (1989) 461-465
11. Yonezawa F., and Tanikawa H. J. Non-Cryst. Solids 205-207 (1996) 793-796
12. Yu M., and Dolg M. Chem. Phys. Lett. 273 (1997) 329-336
13. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. 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., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J., 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.G., Chen W., Wong M.W., Gonzalez C., and Pople J.A. GAUSSIAN 03 (Revision D.01) (2004), Gaussian Inc., Wallingford, CT
14. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) 1133-1138
15. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
16. Stevens W.J., Basch H., and Krauss M. J. Chem. Phys. 81 (1984) 6026-6033
17. Cundari T.J., and Stevens W.J. J. Chem. Phys. 98 (1993) 5555-5565
18. Becke A.D. Phys. Rev. A 38 (1988) 3098-3100
19. Vosko S.H., Vilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200-1211
20. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
21. Stevens W.J., Krauss M., Basch H., and Jasien P.G. Can. J. Chem. 70 2 (1992) 612-630
22. Bhattacharya S.Kr., and Kshirgasar A. Phys. Rev. B 75 (2007) 035402
23. Peköz R., and Erkoç S. Physica E 40 (2008) 2921-2930
24. Zhao J. Phys. Rev. A 64 (2001) 043204
25. Karamanis P., Maroulis G., and Pouchan C. J. Chem. Phys. 124 (2006) 071101
26. Troparevsky M.C., and Chelikowsky J.R. J. Chem. Phys. 114 2 (2001) 943-949
27. Jose R., Zhanpeisov N.U., Fukumura H., Baba Y., and Ishikawa M. J. Am. Chem. Soc. 128 (2006) 629-636
28. Boo B.H., Cho H., and Kang D.E. J. Mol. Struct.:THEOCHEM 806 (2007) 77-83
29. Morse M.D. Chem. Phys. Rev. 86 (1986) 1049-1109
30. Lukeš V., Ilčin M., Laurinc V., and Biskupič S. Chem. Phys. Lett. 424 (2006) 199-203
31. Czajkowski M.A., and Koperski J. Spectrochim. Acta Part A 55 (1999) 2221-2229