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Structural and electronic properties of C70

✍ Scribed by Wanda Andreoni; François Gygi; Michele Parrinello

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
313 KB
Volume
189
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 CT0 fullerene cluster in the prolate spheroidal structure of symmetry Dss. The Go 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.

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