Ab initio and DFT investigation of structures and energies of low-lying isomers of ZnxSex (x = 1-4) clusters

Journal of Molecular Structure: THEOCHEM

Volumn 806, Issue 1-3, 2007, Pages 77-83

  Boo, Bong Hyun ^a   Cho, Hanjoung ^a   Kang, Dong Eun ^a  

^a Chungnam National University   (South Korea)

Author keywords

B3LYP; CCSD(T); Clusters; Counterpoise; MP2; Optimization; ZnSe

Indexed keywords

EID: 33846817040     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.11.009     Document Type: Article

References (43)

1. Alivisatos A.P. Science 271 (1996) 933
2. Matsuura D., Kanemitsu Y., Kushida T., White C.W., Budai J.D., and Meldrum A. Appl. Phys. Lett. 77 (2000) 2289
3. Brus L.E., Efros Al., and Itoh T. J. Lumin. 76 (1996) 1
4. Xu N., Boo B.H., Lee J.K., and Kim J.H. J. Phys. D: Appl. Phys. 33 (2000) 180
5. Boo B.H., Lee J.K., and Xu N. J. Korean Phys. Soc. 37 (2000) 751
6. Boo B.H., Xu N., and Lee J.K. Vacuum 64 (2002) 145
7. Xu N., and Boo B.H. Semiconductor Sci. Technol. 18 (2003) 300
8. Hobza P., and Zahradnik R. Chem. Rev. 88 (1988) 871
9. Yang J., and Kestner N.R. J. Phys. Chem. 95 (1991) 9214 9221, and references therein
10. Van Duijneveldt F.B., Van Duijneveldt-van de Rijt J.G.C.M., and Van Lenthe J.H. Chem. Rev. 94 (1994) 1873 and references therein
11. Simon S., Duran M., and Dannenberg J.J. J. Chem. Phys. 105 (1996) 11024
12. Wang N.X., Venkatesh K., and Wilson A.K. J. Phys. Chem. 110 (2006) 779
13. For example, see the following. Mayer I., and Surjan P.R. Int. J. Quantum Chem. 36 (1989) 225
14. Salvador P., Fradera X., and Duran M. J. Chem. Phys. 112 (2000) 10106
15. Saebo W., and Pulay P. J. Chem. Phys. 88 (1988) 1884 and references therein
16. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
17. M.J. Frisch et al., Gaussian 03, Revision D. 01, Gaussian, Inc., Wallingford, CT, 2004.
18. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
19. Becke A.D. J. Chem. Phys. 98 (1993) 5648
20. Becke A.D. Phys. Rev. A 38 (1988) 3098
21. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
22. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
23. Boo B.H., and Liu Z. J. Phys. Chem. 103 (1999) 1250
24. Lee S.Y., Boo B.H., Kang H.K., Kang D., Judai K., Nishijo J., and Nishi N. Chem. Phys. Lett. 411 (2005) 484
25. Akimoto K., Ogawa T., Maruyama T., and Kitajima Y. J. Crystal Growth 159 (1996) 350
26. Disch R.L., Schulman J.M., and Ritchie J.P. J. Am. Chem. Soc. 106 (1984) 6246
27. Head-Gordon M., Pople J.A., and Frisch M.J. Chem. Phys. Lett. 153 (1988) 503
28. Frisch M.J., Head-Gordon M., and Pople J.A. Chem. Phys. Lett. 166 (1990) 275
29. Frisch M.J., Head-Gordon M., and Pople J.A. Chem. Phys. Lett. 166 (1990) 281
30. Seidl E.T., and Schaefer H.F. J. Chem. Phys. 96 (1992) 4449
31. Watts J.D., Gauss J., and Bartlett R.J. J. Chem. Phys. 98 (1993) 8718
32. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
33. Scuseria G.E., and Lee T.J. J. Chem. Phys. 93 (1990) 5851
34. Scuseria G.E. Chem. Phys. Lett. 176 (1991) 27
35. Lee T.J., and Scuseria G.E. Achieving chemical accuracy with coupled-cluster theory. In: Langhoff S.R. (Ed). Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (1995), Kluwer, Dordrecht
36. Lee T.J., Rendell A.P., and Taylor P.R. J. Phys. Chem. 94 (1990) 5463
37. Martin J.M.L., Slanina Z., Francois J.-P., and Gijbels R. Mol. Phys. 82 (1994) 155
38. Martin J.M.L., and Lee T.J. J. Chem. Phys. 98 (1993) 7951
39. Martin J.M.L., Lee T.J., Scuseria G.E., and Taylor P.R. J. Chem. Phys. 97 (1992) 6549
40. Rauhut G., and Pulay P. J. Phys. Chem. 99 (1995) 3093
41. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
42. Collins J.B., and Streitwieser A. J. Comput. Chem. 1 (1980) 81
43. Szczepanski J., Vala M., Talbi D., Parisel O., and Ellinger Y. J. Chem. Phys. 98 (1993) 4494