The energetics of the loss of C2 units from Cw and C,a has been extensively studied experimentally, but no consensus has yet been reached as to the energy of C2 dissociation from these fullerenes. We have used the Hat-tree-Fock self-consistent field theory and a hybrid of Hartree-Fock and density fu
Internal energy dependence of the fragmentation patterns of C60 and C60+
โ Scribed by E.E.B. Campbell; T. Raz; R.D. Levine
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 520 KB
- Volume
- 253
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The simplest statistical theory in which the mass spectral fragmentation pattern is governed by the mean energy is applied to fragmentation of C~o and C6o. The results are compared with experimental fragmentation spectra obtained in collisions between C~o and atomic targets and in photoionisation/fragmentation investigations. Good qualitative agreement is found for the energy dependence of the fragmentation pattern. The appearance energies of the fragments and their temperatures are in excellent quantitative agreement with the experimental results.
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The variation of relative cross-sections for the collisional dissociation of to the large fragment fullerene ions C 60 ' and with air as target gas revealed a possible contribution of a and/or direct evaporation C 58 ', C 56 ' C 54 ' C 2 C 2n reaction requiring no activation energy due to the ion-di
Electronic structures of the icosahedral C&H,,, hydrocarbon and its perfhroro analog, C6nF6,,, are examined at the HF/4-31G and HF/6-3 lG\*\* levels. The calculated C-C bond lengths are as large as 1.57 A in C63Hb0 and 1.63 A in CbDF60. The bond lengthening is attributed to the H-H and F-F steric in