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RESEARCH PRODUCT

Theoretical investigation of the electronic structure of fullerenes

M.c. PiquerasFrancisco TomásR. Crespo

subject

symbols.namesakeMaterials scienceValence (chemistry)FullereneCondensed matter physicsPhononPhysics::Atomic and Molecular ClusterssymbolsElectronic structureHamiltonian (quantum mechanics)Spectral lineComputational physicsElectronic properties

description

Summary form only given. Research in the growing family of fullerene compounds are in continuous expansion. Much theoretical and experimental effort has been devoted to the study of the electronic properties these carbon cages present. However, although significant work has been done, the purpose of this paper is to provide a detailed theoretical analysis of the electronic properties of several fullerenes. We have calculated the electronic structure of these carbon cages within the valence effective Hamiltonian (VEH) approach. The calculated one-electron energy levels are correlated with experimental UPS spectra. The good correlation between calculated and experimental values shows VEH approach as a reliable and inexpensive method to obtain a good description of large fullerenes.

yearjournalcountryeditionlanguage
1994-01-01International Conference on Science and Technology of Synthetic Metals
https://doi.org/10.1109/stsm.1994.834987