Theoretical studies of the fullerenes: C34 to C70
โ Scribed by David E. Manolopoulos; Jonathan C. May; Sarah E. Down
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 531 KB
- Volume
- 181
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
An interesting correlation is found between the kinetic stabilities of the fullerenes CJ4 to CTo, as determined by simple Hiickel theory HOMO-LUMO energy separations, and the intensities of photoionisation signals from carbon clusters produced by laser vaporisation ofgraphite. This correlation provides further circumstantial evidence that the observed Cjq to CT0 clusters are indeed fullerenes, closed carbon cages containing only five-and six-membered rings.
๐ SIMILAR VOLUMES
Photophysical properties of the singlet and triplet states of the fullerenes, &,, and CrO, have been investigated in toluene, benzene, hexane and ethanol solutions by pica-and nano-second laser flash photolysis techniques. Lifetimes, extinction coefficients, quantum efficiencies of the formation of
The molecular structure of C,e has been studied between 20 and 300 K using high-Q pulsed powder neutron difYraction of solid (&. The intra-and inter-molecular pair correlation functions were decoupled, allowing accurate determination of the intramolecular structure of CT,,. The C-C bond lengths rang
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
Results of calorimetric studies of C,,, fullerene are reported. A phase transition at 195 K was found in pristine CT0 samples crystallized from toluene-containiag solutions, the material being identified as a 1: 1 C,,,-toluene adduct. Heating pristine samples over 430 K results in an irreversible de