D6h-C36 crystal - Geometrical and electronic structure

D6h-C36 crystal - Geometrical and electronic structure

A new crystal carbon modification consisting of covalent bonded C36-fullerenes with symmetry D(6h) is presented. Modeling of the unit cell structure of this crystal was carried out. Lattice constants (a=b=6.695 A, c=6.763 A) were found to be close to experiment. Zone structure of valent electrons wa...

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Hauptverfasser: Sabirov, A R, Chernozatonskii, L A, Gal'pern, E G, Stankevich, I V
Format: Tagungsbericht
Sprache:eng
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Zusammenfassung:A new crystal carbon modification consisting of covalent bonded C36-fullerenes with symmetry D(6h) is presented. Modeling of the unit cell structure of this crystal was carried out. Lattice constants (a=b=6.695 A, c=6.763 A) were found to be close to experiment. Zone structure of valent electrons was calculated by the crystal orbital method. The band gap was found to be about 1.88 eV. (Author)
ISSN:0094-243X