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Theoretical studies of structures and stabilities of endohedral fullerenes X 0/ n + @C 32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1–3)
Author(s) -
Sun Lili,
Chang Yingfei,
Hong Bo,
Wang Rongshun
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21248
Subject(s) - endohedral fullerene , fullerene , chemistry , crystallography , molecule , binding energy , density functional theory , computational chemistry , atomic physics , physics , organic chemistry
Based on the D 3 C 32 fullerene, the equilibrium geometries, electronic structures, and binding energies of the endohedral fullerenes X 0/ n + @C 32 (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 C 32 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