Theoretical studies of structures and stabilities of endohedral fullerenes X0/n+ @C32 (X = H,Li, Na,K, Be,Mg, Ca,B, Al,C, Si,N, P,n = 1–3) |
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| Authors: | Lili Sun Yingfei Chang Bo Hong Rongshun Wang |
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| Institution: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, People's Republic of China;2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, People's Republic of ChinaInstitute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, People's Republic of China |
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| Abstract: | Based on the D3 C32 fullerene, the equilibrium geometries, electronic structures, and binding energies of the endohedral fullerenes X0/n+@C32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1–3) have been calculated using the DFT/B3LYP/6‐31G(d) method. The results show that the C32 cages are slightly enlarged due to encapsulation, and the sizes of non‐neutral molecules are smaller than the corresponding neutral ones. Cages containing Li, Na, and Ca and most of the cations, except Na+ and K+, are energetically favorable. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | C32 endohedral fullerenes structure stability |
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