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Quantum chemical calculations of N@Cn endofullerenes (n ≤ 60)

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Abstract

The geometric parameters and energy characteristics of small endofullerenes N@Cn (n = 20, 24, 30, 32, 40, 50) and N@C60 in the quartet ground state were calculated by the B3LYP/6-31G* method. The N atom is located at the center of the carbon cage in all molecules except N@C30, where it is bound to the cage wall. Encapsulation of nitrogen atom has little effect on the fullerene cage geometry for n = 40, 50, and 60. No significant charge transfer from the N endo-atom to the cage was revealed for all the N@Cn endofullerenes studied. The calculated spin density on the nitrogen endo-atom increases as the size (n) of the carbon cage increases. The relative stabilities of Cn fullerenes and corresponding endofullerenes N@Cn are discussed.

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Authors and Affiliations

  1. N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991, Moscow, Russian Federation

    N. N. Breslavskaya & A. A. Levin

  2. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation

    A. L. Buchachenko

Authors
  1. N. N. Breslavskaya
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  2. A. A. Levin
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  3. A. L. Buchachenko
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 15–20, January, 2006.

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Breslavskaya, N.N., Levin, A.A. & Buchachenko, A.L. Quantum chemical calculations of N@Cn endofullerenes (n ≤ 60). Russ Chem Bull 55, 16–21 (2006). https://doi.org/10.1007/s11172-006-0209-z

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  • DOI: https://doi.org/10.1007/s11172-006-0209-z

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