Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Structure and Energetics of (C60)22+ Conformers: Quantum Chemical Studies

  • Lee, Chang-Hoon (Department of Chemistry, Nanoscale Sciences and Technology Institute, Wonkwang University) ;
  • Park, Sung-Soo (CAE Group, Central R&D Institute, Samsung Electro-Mechanics Co. Ltd.) ;
  • Lee, Wang-Ro (Faculty of Liberal Education, Chonbuk National University) ;
  • Lee, Kee-Hag (Department of Chemistry, Nanoscale Sciences and Technology Institute, Wonkwang University)
  • Published : 2010.02.20
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Abstract

The geometrical structures and energetics of positively doubly charged fullerene dimer $(C_{60})_2{^{2+}}$ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.

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References

  1. Broderick, W. E. J. Am. Chem. Soc. 1994, 116, 5489. https://doi.org/10.1021/ja00091a071
  2. Allemand, P. M.; Khemani, K. C.; Koch, A. S.; Wuld, F.; Holczer, K.; Donovan, S.; Gurner, G.; Thompson, J. D. Science 1993, 253, 301. https://doi.org/10.1126/science.253.5017.301
  3. Wang, Y. Nature 1992, 356, 585. https://doi.org/10.1038/356585a0
  4. Meilunas, R. J.; H, R. P.; Liu, S. Z.; Kappes, M. M. Appl. Phys. Lett. 1991, 59, 3461. https://doi.org/10.1063/1.105678
  5. Ruoff, R. F.; Lorents, D. C.; Chan, B.; Malhorta, R.; Subramoney, S. Science 1993, 259, 346. https://doi.org/10.1126/science.259.5093.346
  6. Hamsa, A. V.; Balooch, M.; Tench, R. J.; Schildbach, M. A.; Hawley-Fedder, R. A.; Lee, H. W. H.; McConaghy, C. J. Vac. Sci. Technol. B 1993, 11, 763. https://doi.org/10.1116/1.586784
  7. Hebard, A. F.; Eom, C. B.; Fleming, R. M.; Chabal, Y. J. Appl. Phys. A - Solids & Surf. 1993, 57, 299.
  8. Iijima, S. Nature 1991, 354, 56. https://doi.org/10.1038/354056a0
  9. Ajayan, P. M.; Iijima, S. Nature 1993, 361, 333. https://doi.org/10.1038/361333a0
  10. Margulis, L.; Salitra, G.; Tenne, R.; Talianker, M. Nature 1993, 365, 113.
  11. Hwang, K. C.; Mauzerall, D. Nature 1993, 361, 138. https://doi.org/10.1038/361138a0
  12. Hebard, A.; Rosseinsky, M.; Haddon, R.; Murphy, D.; Glarum, S.; Palstra, T.; Ramirez, A.; Kortan, A. Nature 1991, 350, 600. https://doi.org/10.1038/350600a0
  13. Lee, K. H.; Paek, U-H. J. Phys. Chem. Solids 1993, 54, 565. https://doi.org/10.1016/0022-3697(93)90234-I
  14. Fu, R.; Lee, K. H.; Sun, X.; Ye, H. J. Bull. Kor. Chem. Soc. 1993, 14, 740.
  15. Fu, R.; Lee, K. H.; Park, T. Y.; Sun, X.; Yu, Z. G. Bull. Kor. Chem. Soc. 1994, 15, 112.
  16. Park, T. Y.; Lee, K. H.; Zhang, G. P.; Fu, R. T.; Sun, X.; Fu, R. L.; Ye, H. J. Solid State Comm. 1995, 93, 507. https://doi.org/10.1016/0038-1098(94)00826-4
  17. Lee, K. H.; Lee, H. M.; Lee, W. R. Syn. Metals 1995, 70, 1499. https://doi.org/10.1016/0379-6779(94)02933-P
  18. Zhang, G. P.; Fu, R. T.; Sun, X.; Lee, K. H.; Park, T. Y. Phys. Lett. A 1995, 199, 391. https://doi.org/10.1016/0375-9601(95)00160-5
  19. Zhang, G. P.; Ma, Y. S.; Sun, X.; Lee, K. H.; Park, T. Y. Phys. Rev. B 1995, 52, 6081 https://doi.org/10.1103/PhysRevB.52.6081
  20. Zhang, G. P.; Fu, R. T.; Sun, X.; Zong, X. F.; Lee, K. H.; Park, T. Y. J. Phys. Chem. 1995, 99, 12301. https://doi.org/10.1021/j100032a038
  21. Lee, K. H.; Lee, H. M.; Chon, H. C.; Park, S. S.; Lee, W. R.; Park, T. Y.; Sun, X. Bull. Kor. Chem. Soc. 1996, 17, 452.
  22. Lee, K. H.; Lee, H. M.; Lee, W. R.; Park, S. S.; Lee, H.; Park, T. Y.; Sun, X.; Nasu, K. Syn. Metals 1997, 86, 2389. https://doi.org/10.1016/S0379-6779(97)81172-1
  23. Lee, K. H.; Lee, H. M.; Park, S. S.; Eun, H. M.; Lee, J. Y.; Park, T. Y.; Lee, W. R.; Sun, X. J. Kor. Phys. 1998, 32, 297.
  24. Lee, W. R.; Lee, C.; Kang, J.; Park, S. S.; Hwang, Y. K.; Lee, K. H. Bull. Kor. Chem. Soc. 2009, 30, 445. https://doi.org/10.5012/bkcs.2009.30.2.445
  25. Guo, T.; Jin, C.; Smalley, R. E. J. Phys. Chem. 1991, 95, 948.
  26. Chai, Y.; Guo, T.; Jin, C.; Haufler, R. E.; Chibante, J. P. F.; Fure, J.; Wang, L.; Alford, J. M.; Smalley, R. E. J. Phys. Chem. 1991, 95, 7564. https://doi.org/10.1021/j100173a002
  27. O'Brien, S. C.; Heath, J. R.; Curl, R. F.; Smalley, R. E. J. Chem. Phys. 1988, 88, 220. https://doi.org/10.1063/1.454640
  28. Radi, P. P.; Hsu, M.-T.; Rincon, M. E.; Kemper, P. R.; Bowers, M. T. Chem. Phys. Lett. 1990, 174, 223. https://doi.org/10.1016/0009-2614(90)85336-B
  29. Guo, T.; Jin, C.; Smally, R. E. J. Phys. Chem. 1991, 95, 4948. https://doi.org/10.1021/j100166a010
  30. Muhr, H. J.; Nesper, H. R.; Schnyder, B.; Kotz, R. Chem. Phys. Lett. 1996, 249, 399. https://doi.org/10.1016/0009-2614(95)01451-9
  31. Zou, Y. J.; Li, Y. L.; Zhang, X. W.; Wang, B.; Yan, H. Materials Sci. Eng. 2001, B84, 163.
  32. Andreoni, W.; Gygi, F.; Parrinello, M. Chem. Phys. Lett. 1992, 190, 159. https://doi.org/10.1016/0009-2614(92)85318-5
  33. Kurita, N.; Kobayashi, K.; Kumahora, H.; Tago, K.; Ozawa, K. Chem. Phys. Lett. 1992, 198, 95. https://doi.org/10.1016/0009-2614(92)90054-Q
  34. Lee, K. H.; Park, S. S.; Suh, Y.; Yamabe, T.; Osawa, E.; Luthi, H. P.; Gutta, P.; Lee. C. H. J. Am. Chem. Soc. 2001, 123, 11085. https://doi.org/10.1021/ja005671b
  35. Batirev, I. G.; Lee, K. H.; Leiro, J. A. J. Phys. Chem. Solids 2000, 61, 695. https://doi.org/10.1016/S0022-3697(99)00310-8
  36. Lee, K. H.; Lee, C.; Park, S. S.; Kim, Y.; Lüthi, H. P.; Lee, S.; Lee, Y. S. Syn. Metals 2003, 135-136, 723. https://doi.org/10.1016/S0379-6779(02)00813-5
  37. Hummelen, J. C.; Knight, B.; Pavlovich, J.; González, R.; Wudl, F. Science 1995, 269, 1554. https://doi.org/10.1126/science.269.5230.1554
  38. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. https://doi.org/10.1063/1.464913
  39. Lee, C.; Yang, W.; Parr, P. G. Phys. Rev. 1988, B37, 785.
  40. Frisch, M. J. et al. Gaussian 98 Rev. A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
  41. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063. https://doi.org/10.1063/1.473182
  42. Raghavachari, K. J. Chem. Phys. 1984, 81, 1383. https://doi.org/10.1063/1.447772
  43. Wolfe, S. Acc. Chem. Res. 1972, 5, 102. https://doi.org/10.1021/ar50051a003
  44. Eliel, E. L. Conformational Analysis:3, In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, UK, 1998, Vol. 1, pp 531-542.

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