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Energetic stability and electronic properties of exohedral derivatives of C 20 : C 20 X n (X = H, F, Cl; n = 1–4)
Author(s) -
Gomez Vivian B.,
Beran Kyle A.
Publication year - 2012
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.24034
Subject(s) - ionization energy , fullerene , chemistry , stability (learning theory) , ionization , electron affinity (data page) , homo/lumo , electronic structure , chemical stability , computational chemistry , binding energy , crystallography , atomic physics , molecule , physics , organic chemistry , ion , machine learning , computer science
Exohedral derivatives of the smallest fullerene, C 20 , with the general formula of C 20 X n (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.