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

F. Lepine; A. R. Allouche; B. Baguenard; Ch. Bordas; M. Aubert-Frecon

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

机译：碳簇C_n的计算电子亲和力n最高为n = 20和阴离子的碎片能

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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 C_3 remains larger than electron affinities for the sizes considered.

机译：在DFT形式论的框架内，使用杂化B3LYP官能团并增加了6-31G的基集，已计算出线性和单环结构的小碳簇C_n（n = 2-20）的垂直脱离能和绝热电子亲和力。 p扩散函数。这样，对于n = 5-20的线性链，特别是对于该序列的奇数成员，已经获得了良好的实验电子亲和力再现。单环结构的结果较差，但再现了实验趋势。对于这两种结构，对于所考虑的尺寸，对应于C_3损失的最低估计碎片能仍大于电子亲和力。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第31期|共7页
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F. Lepine; A. R. Allouche; B. Baguenard; Ch. Bordas; M. Aubert-Frecon;
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中图分类物理化学（理论化学）、化学物理学;
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1. Computed Electron Affinity of Carbon Clusters C_n up to n = 20 and Fragmentation Energy of Anions [J] . F. Lepine, A. R. Allouche, B. Baguenard, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第31期

机译：碳簇C_n的计算电子亲和力n最高为n = 20和阴离子的碎片能
2. Determining the stability of three-carbon carbocations and carbanions through computing ionization energies, electron affinities and frontier molecular orbital energy gaps for corresponding radicals, cations and anions [J] . B.S.Jursic Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2000,第1a3期

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8. Hueckel Model for Small Metal Clusters. 3. Anion Structures and HMO (Hueckel Molecular Orbital) Electron Affinities [R] . Lindsay, D. M., Chu, L., Wang, Y., 1987

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

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