Exohedral derivatives of the smallest fullerene, C20, with the general formula of C20Xn (X = H, F, Cl; n = 1–4) have been systematically investigated to evaluate the energetic stability of these molecular structures and determine their respective electronic properties. Analysis of the theoretical results indicate that the addition of exohedral atoms increase the stability of the caged-structure to varying degrees according to the predicted HOMO-LUMO gaps, ionization energies, and electron affinities. Further support for increasing stability is deduced from the calculated reaction and binding energies of the exohedral atoms. © 2012 Wiley Periodicals, Inc.
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