Electronic structure and stability of C80 fullerene IPR isomers

Fullerenes Nanotubes and Carbon Nanostructures

Volumn 19, Issue 7, 2011, Pages 599-604

  Khamatgalimov, Ayrat R ^a   Kovalenko, Valeri I ^a  

^a A E ARBUZOV INSTITUTE OF ORGANIC AND PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

cycle distortion; IPR fullerene; stability; structure

Indexed keywords

CYCLE DISTORTION; FULLERENE C; FULLERENE STABILITY; IPR FULLERENES;

ELECTRONIC STRUCTURE; FULLERENES; STABILITY;

ISOMERS;

EID: 79960482451     PISSN: 1536383X     EISSN: 15364046     Source Type: Journal    
DOI: 10.1080/1536383X.2010.504951     Document Type: Article

References (29)

1. Hennrich, F.H.,Michel, R.H., Fischer, A., Richard-Schneider, S., Gilb, S., Kappes, M.M., Fuchs, D., Bürk, M., Kobayashi, K., and Nagase, S. (1996) Isolation and characterization of C80. Angew. Chem. Int. Ed. Engl., 35: 1732-1734.
2. Cummins, T.R., Bürk, M., Schmidt, M., Armbruster, J.F., Fuchs, D., Adelmann, P., Schuppler, S., Michel, R.H., and Kappes, M.M. (1996) Electronic states and molecular symmetry of the higher fullerene C80. Chem. Phys. Lett., 261: 228-233. (Pubitemid 126163411)
3. Wang, C.R., Sugai, T., Kai, T., Tomiyama, T., and Shinohara, H. (2000) Production and isolation of an ellipsoidal C80 fullerene. Chem. Comm., 7: 557-558. (Pubitemid 30201957)
4. Yang, S. and Dunsch, L. (2006) Expanding the number of stable isomeric structures of the C80 cage: A new fullerene Dy3N@C80. Chem. Eur. J., 12: 413-419. (Pubitemid 43017484)
5. Simeonov, K.S., Amsharov, K.Y., and Jansen, M. (2009) C80Cl12: A chlorine derivative of the chiral D2-C80 isomer-empirical rationale of halogen-atom addition pattern. Chem. Eur. J., 15: 1812-1815.
6. Shustova, N.B., Kuvychko, I.V., Bolskar, R.D., Seppelt, K., Strauss, S.H., Popov, A.A., and Boltalina, O.V. (2006) Trifluoromethyl derivatives of insoluble small-HOMO LUMO-gap hollow higher fullerenes. NMR and DFT structure elucidation of C2-(C74-D3h)(CF3)12, Cs-(C76-Td(2))(CF3)12, C2-(C78-D3h(5))(CF3) 12, Cs-(C80-C2v(5))(CF3)12, and C2-(C82-C2(5))(CF3)12. J. Am. Chem. Soc., 128: 15793-15798. (Pubitemid 44895301)
7. Dunsch, L. and Yang, S. (2007) Metal nitride cluster fullerenes: Their current state and future prospects. Small, 3(8): 1298-1320. (Pubitemid 47245519)
8. Yamada, M., Akasaka, T., and Nagase, S. (2010) Endohedral metal atoms in pristine and functionalized fullerene cages. Acc. Chem. Res., 43(1): 92-102.
9. Nikawa, H., Yamada, T., Cao, B., Mizorogi, N., Slanina, Z., Tsuchiya, T., Akasaka, T., Yoza, K., and Nagase, S. (2009) Missing metallofullerene with C80 cage. J. Am. Chem. Soc., 131: 10950-10954.
10. Lu, X., Slanina, Z., Akasaka, T., Tsuchiya, T., Mizorogi, N., and Nagase, S. (2010) Yb@C2n (n=40, 41, 42): New fullerene allotropes with unexplored electrochemical properties. J. Am. Chem. Soc., 132: 5896-5905.
11. Kovalenko, V.I. and Khamatgalimov, A.R. (2006) Regularities in the molecular structure of stable fullerenes. Russ. Chem. Rev., 75(11): 981-988.
12. Kovalenko, V.I. and Khamatgalimov, A.R. (2003) Open-shell fullerene S74: Phenalenyl-radical substructures. Chem. Phys. Lett., 377: 263-268.
13. Kovalenko, V.I. and Semyashova, M.V. (1999) p-bond distributions of C60 and C70 and some higher fullerenes. Abstr., 4th Workshop Fullerenes and Atomic Clusters (IWFAC'99), St. Petersburg, p. 234.
14. Zhang, B.L., Wang, C.Z., Ho, K.M., Xu, C.H., and Chan, C.T. (1993) The geometry of large fullerene cages: C72 to C102. J. Chem. Phys., 98(4): 3095-3102.
15. Kobayashi, K., Nagase, S., and Akasaka, T. (1995) A theoretical study of C80 and La2@C80. Chem. Phys. Lett., 245: 230-236.
16. Furche, F. and Ahlrichs, R. (2001) Fullerene C80: Are there still more isomeršJ. Chem. Phys., 114: 10362-10367.
17. Slanina, Z., Uhlík, F., Sheu, J.-H., Lee, S.-L., Adamowicz, L., and Nagase, S. (2008) Stabilities of fullerenes: Illustrations on C80. MATCH Commun. Math. Comput. Chem., 59(1): 225-238.
18. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., et al. (1998) Gaussian 98 (Revision A.1), Gaussian, Inc.: Pittsburgh, PA.
19. Austin, S.J., Baker, J., Fowler, P.W., and Manolopoulos, D.E. (1994) Bond-stretch isomerism and the fullerenes. J. Chem. Soc. Perkin Trans., 2: 2319-2323.
20. Nakao, K., Kurita, N., and Fujita, M. (1994) Ab initio molecular-orbital calculation for C70 and seven isomers of C80. Phys. Rev. B., 49: 11415-11420.
21. Sun, M.L., Slanina, Z., Lee, S.L., Uhlik, F., and Adamowicz, L. (1995) AM1 computations on seven isolated-pentagon-rule isomers of C80. Chem. Phys. Lett., 246: 66-72.
22. Slanina, Z., Lee, S.L., and Adamowicz, L. (1997) C80, C86, C88: Semiempirical and ab initio SCF calculations. Int. J. Quant. Chem., 63: 529-535.
23. Ma, J., Jiang, J., and Yuan, R. (1997) Electronic structures of the seven C80 isomers. Z. Phys. D., 42: 289-292. (Pubitemid 127816672)
24. Sun, G. and Kertesz, M. (2000) Theoretical 13C NMR spectra of IPR isomers of fullerene C80: A density functional theory study. Chem. Phys. Lett., 328: 387-395.
25. Zheng, G., Irle, S., and Morokuma, K. (2005) Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20-C86 fullerene isomers. Chem. Phys. Lett., 412: 210-216. (Pubitemid 41085112)
26. Slanina, Z., Lee, S.L., Uhlik, F., Adamovicz, L., and Nagase, S. (2006) Excited electronic states and relative stabilities of C80 isomers. Int. J. Quant. Chem., 106: 2222-2228. (Pubitemid 44020599)
27. Shao, N., Gao, Y., and Zeng, X.C. (2007) Search for lowest-energy fullerenes 2: C38 to C80 and C112 to C120. J. Phys. Chem. C., 111(48): 17671-17677.
28. Khamatgalimov, A.R., Luzhetskii, A.V., and Kovalenko, V.I. (2008) Unusual pentagon and hexagon geometry of three isomers (No 1, 20, and 23) of fullerene C84. Int. J. Quant. Chem., 108(8): 1334-1339. (Pubitemid 351561159)
29. Zverev, V.V. and Kovalenko, V.I. (2006) An analysis of the structure of fullerene C70 by quantum-chemical methods. Russ. J. Phys. Chem., 80: 99-105. (Pubitemid 44725833)