Browse > Article
http://dx.doi.org/10.5012/bkcs.2010.31.02.457

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)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.2, 2010 , pp. 457-460 More about this Journal
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.
Keywords
Ab initio quantum chemical methods; Fullerenes dimer dication; Conformer;
Citations & Related Records
Times Cited By KSCI : 1  (Citation Analysis)
Times Cited By Web Of Science : 1  (Related Records In Web of Science)
Times Cited By SCOPUS : 0
연도 인용수 순위
1 Hebard, A. F.; Eom, C. B.; Fleming, R. M.; Chabal, Y. J. Appl. Phys. A - Solids & Surf. 1993, 57, 299.
2 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.
3 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.
4 Iijima, S. Nature 1991, 354, 56.   DOI
5 Hwang, K. C.; Mauzerall, D. Nature 1993, 361, 138.   DOI   ScienceOn
6 Guo, T.; Jin, C.; Smally, R. E. J. Phys. Chem. 1991, 95, 4948.   DOI
7 Meilunas, R. J.; H, R. P.; Liu, S. Z.; Kappes, M. M. Appl. Phys. Lett. 1991, 59, 3461.   DOI
8 Ruoff, R. F.; Lorents, D. C.; Chan, B.; Malhorta, R.; Subramoney, S. Science 1993, 259, 346.   DOI   ScienceOn
9 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.   DOI   ScienceOn
10 Ajayan, P. M.; Iijima, S. Nature 1993, 361, 333.   DOI
11 Margulis, L.; Salitra, G.; Tenne, R.; Talianker, M. Nature 1993, 365, 113.
12 Hebard, A.; Rosseinsky, M.; Haddon, R.; Murphy, D.; Glarum, S.; Palstra, T.; Ramirez, A.; Kortan, A. Nature 1991, 350, 600.   DOI
13 Fu, R.; Lee, K. H.; Sun, X.; Ye, H. J. Bull. Kor. Chem. Soc. 1993, 14, 740.
14 Zhang, G. P.; Fu, R. T.; Sun, X.; Lee, K. H.; Park, T. Y. Phys. Lett. A 1995, 199, 391.   DOI   ScienceOn
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.   DOI   ScienceOn
17 Lee, K. H.; Lee, H. M.; Lee, W. R. Syn. Metals 1995, 70, 1499.   DOI   ScienceOn
18 Zhang, G. P.; Ma, Y. S.; Sun, X.; Lee, K. H.; Park, T. Y. Phys. Rev. B 1995, 52, 6081   DOI   ScienceOn
19 Lee, W. R.; Lee, C.; Kang, J.; Park, S. S.; Hwang, Y. K.; Lee, K. H. Bull. Kor. Chem. Soc. 2009, 30, 445.   DOI   ScienceOn
20 Guo, T.; Jin, C.; Smalley, R. E. J. Phys. Chem. 1991, 95, 948.
21 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.   DOI
22 O'Brien, S. C.; Heath, J. R.; Curl, R. F.; Smalley, R. E. J. Chem. Phys. 1988, 88, 220.   DOI
23 Radi, P. P.; Hsu, M.-T.; Rincon, M. E.; Kemper, P. R.; Bowers, M. T. Chem. Phys. Lett. 1990, 174, 223.   DOI   ScienceOn
24 Zou, Y. J.; Li, Y. L.; Zhang, X. W.; Wang, B.; Yan, H. Materials Sci. Eng. 2001, B84, 163.
25 Andreoni, W.; Gygi, F.; Parrinello, M. Chem. Phys. Lett. 1992, 190, 159.   DOI   ScienceOn
26 Lee, K. H.; Lee, C.; Park, S. S.; Kim, Y.; Lüthi, H. P.; Lee, S.; Lee, Y. S. Syn. Metals 2003, 135-136, 723.   DOI   ScienceOn
27 Kurita, N.; Kobayashi, K.; Kumahora, H.; Tago, K.; Ozawa, K. Chem. Phys. Lett. 1992, 198, 95.   DOI   ScienceOn
28 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.   DOI   ScienceOn
29 Batirev, I. G.; Lee, K. H.; Leiro, J. A. J. Phys. Chem. Solids 2000, 61, 695.   DOI   ScienceOn
30 Broderick, W. E. J. Am. Chem. Soc. 1994, 116, 5489.   DOI   ScienceOn
31 Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.   DOI   ScienceOn
32 Wolfe, S. Acc. Chem. Res. 1972, 5, 102.   DOI
33 Lee, K. H.; Paek, U-H. J. Phys. Chem. Solids 1993, 54, 565.   DOI   ScienceOn
34 Zhang, G. P.; Fu, R. T.; Sun, X.; Zong, X. F.; Lee, K. H.; Park, T. Y. J. Phys. Chem. 1995, 99, 12301.   DOI   ScienceOn
35 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.
36 Wang, Y. Nature 1992, 356, 585.   DOI
37 Becke, A. D. J. Chem. Phys. 1993, 98, 5648.   DOI   ScienceOn
38 Lee, C.; Yang, W.; Parr, P. G. Phys. Rev. 1988, B37, 785.
39 Frisch, M. J. et al. Gaussian 98 Rev. A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
40 Allemand, P. M.; Khemani, K. C.; Koch, A. S.; Wuld, F.; Holczer, K.; Donovan, S.; Gurner, G.; Thompson, J. D. Science 1993, 253, 301.   DOI   ScienceOn
41 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.   DOI   ScienceOn
42 Muhr, H. J.; Nesper, H. R.; Schnyder, B.; Kotz, R. Chem. Phys. Lett. 1996, 249, 399.   DOI   ScienceOn
43 Hummelen, J. C.; Knight, B.; Pavlovich, J.; González, R.; Wudl, F. Science 1995, 269, 1554.   DOI   ScienceOn
44 Raghavachari, K. J. Chem. Phys. 1984, 81, 1383.   DOI