Jaap M. H. Kroes, Fabio Pietrucci, et al.
Journal of Physical Chemistry C
Using the Car-Parrinello method based on the local density approximation of density functional theory, we have investigated the structural and electronic properties of the C70 fullerene cluster in the prolate spheroidal structure of symmetry D5h. The C70 structure has been fully relaxed and an interesting pattern of deformations obtained. The electronic structure is in satisfactory agreement with photoemission data. Comparison is made with other theoretical results. © 1992.
Jaap M. H. Kroes, Fabio Pietrucci, et al.
Journal of Physical Chemistry C
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JACS
Jürg Hutter, Paolo Carloni, et al.
JACS
Alessandro Curioni, Wanda Andreoni
Synthetic Metals