Computed Electron Affinity of Carbon Clusters C n up to n = 20 and Fragmentation Energy of Anions

Vertical detachment energy and adiabatic electron affinity have been calculated for small carbon clusters C n (n = 2−20), both for linear and monocyclic structures, in the framework of DFT formalism using the hybrid B3LYP functional with a basis set 6-31G* augmented of p diffuse functions. A good re...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (31), p.7177-7183
Main Authors: Lépine, F, Allouche, A. R, Baguenard, B, Bordas, Ch, Aubert-Frécon, M
Format: Article
Language:English
Subjects:
Chemical Physics
Physics
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Summary:Vertical detachment energy and adiabatic electron affinity have been calculated for small carbon clusters C n (n = 2−20), both for linear and monocyclic structures, in the framework of DFT formalism using the hybrid B3LYP functional with a basis set 6-31G* augmented of p diffuse functions. A good reproduction of experimental electron affinities has been obtained in that way for linear chains with n = 5−20 especially for odd members of the series. Results are poorer for monocyclic structures however experimental trends are reproduced. For both structures the lowest estimated fragmentation energy corresponding to the loss of C3 remains larger than electron affinities for the sizes considered.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp014701+