Abstract
The geometric and energy characteristics of endohedrals X@C n (X = He, Ne, Ar; n = 20, 24, 30, 32, 40, 50, 60) were calculated by the density functional theory. The insertion of the helium atom leads to only a slight change in the geometry of the fullerene cage of the endohedrals. As the size of the trapped atom increases, the average C—C bond length increases in proportion to the radii of these atoms (by 0.05 Å for Ne@C20 and 0.12 Å for Ar@C20). The inclusion energies of endofullerenes and the pressure of the cage exerted on the endo atom were calculated for all the above-mentioned endohedrals.
Similar content being viewed by others
References
Fullerenes: Chemistry, Physics and Technology, Eds. K. M. Kadish and R. S. Ruoff, New York, 2000.
A. Weidinger, M. Waiblinger, B. Pietzak, and T. A. Murphy, Appl. Phys., A, 1998, 66, 287.
C. Knapp, N. Weiden, H. Kass, K. P. Dinse, B. Pietzak, M. Waiblinger, and A. Weidinger, Mol. Phys., 1998, 95, 999.
H. Prinzbach, A. Weiler, P. Landenberger, F. Wahl, J. Wörth, L. T. Scott, M. Gelmont, D. Olevano, and B. Van Issendorff, Nature, 2000, 407, 60.
C. Piskoti, J. Yarger, and A. Zettl, Nature, 1998, 393, 771.
T. Guo, R. E. Smalley, and G. E. Scuseria, J. Chem. Phys., 1993, 99, 352.
Yu. N. Makurin, A. A. Sofronov, A. I. Gusev, and A. L. Ivanovsky, Chem. Phys., 2001, 270, 293.
Q. Sun, Q. Wang, J. Z. Yu, K. Ohno, and Y. Kawazoe, J. Phys.: Condens. Matter., 2001, 13, 1931.
Z. Chen, H. Jiao, M. Bühl, A. Hirsch, and W. Thiel, Theor. Chem. Acc., 2001, 106, 352.
A. L. Buchachenko, J. Phys. Chem., A, 2001, 105, 5839.
J. B. Foresman and E. Frish, Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Gaussian Inc., Pittsburg, 1996.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN 98, Gaussian Inc., Pittsburgh (PA), 1998.
S. F. Boys and F. Bernardi, Mol. Phys., 1970, 19, 552.
N. N. Breslavskaya and A. L. Buchachenko, Khim. Fiz., 2004, 23, 3 [Russ. J. Chem. Phys., 2004, 23 (Engl. Transl.)].
P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes, Oxford Univ. Press, Oxford, 1995.
R. B. Darzynkiewicz and G. E. Scuseria, J. Phys. Chem., A, 1997, 101, 7141.
J. M. Hawkins, A. Meyer, T. A. Lewis, S. D. Loren, and F. J. Hollander, Science, 1991, 252, 312.
R. S. Drago, Physical Methods in Chemistry, W. B. Saunders Company, Phyladelphia, 1977.
Z. Chen and W. Thiel, Chem. Phys. Lett., 2003, 367, 15.
H. Kietzmann, R. Rochow, G. Ganteför, W. Eberhardt, K. Vietze, G. Seifert, and P. W. Fowler, Phys. Rev. Lett., 1998, 81, 5378.
Spravochnik khimika [Chemist's Handbook], Khimiya, Leningradskoe Otd., 1971, 1, p. 380 (in Russian).
R. J. Cross, M. Saunders, and H. Prinzbach, Org. Lett., 1999, 1, 1479.
H. A. Jiménez-Vázquez, and J. Tamariz, J. Phys. Chem., A, 2001, 105, 1315.
D. Moran, F. Stahl, E. D. Jemmis, H. F. Schaefer III, and P. von R. Schleyer, J. Phys. Chem., A, 2002, 106, 5144.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Breslavskaya, N.N., Levin, A.A. & Buchachenko, A.L. Endofullerenes: size effects on structure and energy. Russian Chemical Bulletin 53, 18–23 (2004). https://doi.org/10.1023/B:RUCB.0000024824.35542.0e
Issue Date:
DOI: https://doi.org/10.1023/B:RUCB.0000024824.35542.0e