Electron interaction with S6-C60(CF3)12: Energy pool of fullerene cageстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Electron impact study of isomer S-6-C-60(CF3)(12) resulted in the ionization efficiency curves JEQ of singly and doubly charged positive ions and electron capture resonances for negative ones. The appearance energy (AE) values of the fragment C-60(CF3)(n) ions appear to correlate linearly with n down to n = 0 (C-60 ion) and its value for each additional act of CF3 detachment rises by 2-3 eV. Observations of metastable ions reveal several cases of quasi-simultaneous detachment of two CF3-groups. Energy shift between ionization energy Of S-6-C-60(CF3)(12) and AE of the first fragment C-60(CF3)(11) ion was observed as 8.8 eV for singly and 8.3 eV for doubly charged ions. To rationalize this energy shift a DFr calculation of the orbital energies for the C-60(CF3)(12)(+) cation have been carried out and energy gap between HOMO and LUMO orbitals was estimated. High probability of occupation of the localized sigma* orbital and CF3-elimination require four electron excitation and can be effected via a multielectron transition from the multitude of the densely distributed occupied pi orbitals. The analogies with the fragmentation Of C-60 with C-2-elimination are mentioned. (c) 2008 Elsevier B.V. All rights reserved.