Abstract
The excess energies of the endoatoms within endofullerenes X@Cn (X = He, Ne, Ar; n = 20–50) as compared with the energies of the free atoms X were estimated using the simplest Thomas-Fermi model and density functional calculations at the B3LYP/6-311G* level. The energy capacities of the endofullerenes under study are primarily determined by the contributions of the compressed electronic systems of the endoatoms rather than the stretched fullerene cages.
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References
A. L. Buchachenko, J. Phys. Chem. A., 2001, 105, 5839.
N. N. Breslavskaya and A. L. Buchachenko, Khim. Fiz. [Chemical Physics], 2004, 23, 3 (in Russian).
N. N. Breslavskaya A. A. Levin and A. L. Buchachenko Izv. Akad. Nauk. Ser. Khim. 2004 19 [Russ. Chem. Bull., Int. Ed. 2004 53 18].
Z. Chen, H. Jiao, M. Bühl, A. Hirsch, and W. Thiel, Theor. Chem. Acc., 2001, 106, 352.
R. Q. Zhang, W. Y. Ma, K. L. Han, and C. S. Lee, Theor. Chem. Acc., 2003, 109, 278.
J. C. Slater and H. M. Krutter, Phys. Rev., 1935, 47, 559.
P. Gombas, Die Statistische Theorie des Atoms und ihre Anwendungen, Wien, 1949.
P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes, Oxford Univ. Press, Oxford, 1995.
Z. Chen and W. Thiel, Chem. Phys. Lett., 2003, 367, 15.
R. B. Darzynkiewich and G. Scuseria, J. Phys. Chem. A, 1997, 101, 7141.
J. B. Foresman and E. Frish, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Pittsburgh, Gaussian, Inc., 1996, 302 p.
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.
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Dedicated to Academician A. L. Buchachenko on the occasion of his 70th birthday.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1939–1942, September, 2005.
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Levin, A.A., Breslavskaya, N.N. Energy of compressed endoatoms and the energy capacity of small endohedral rare-gas fullerenes. Russ Chem Bull 54, 1999–2002 (2005). https://doi.org/10.1007/s11172-006-0071-z
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DOI: https://doi.org/10.1007/s11172-006-0071-z