Quantum chemical calculations of N@Cn endofullerenes (n ≤ 60) |
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| Authors: | N N Breslavskaya A A Levin A L Buchachenko |
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| Institution: | (1) N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991 Moscow, Russian Federation;(2) Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432 Chernogolovka, Moscow Region, Russian Federation |
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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.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 15–20, January, 2006. |
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| Keywords: | small fullerenes endofullerenes inclusion energy quantum chemical calculations density functional theory |
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