Hyperdiamond and hyperlonsdaleit: Possible crystalline phases of fullerene C28

Gotthard Seifert; Andrey N. Enyashin; Thomas Heine

doi:10.1103/PhysRevB.72.012102

Hyperdiamond and hyperlonsdaleit: Possible crystalline phases of fullerene C28

Gotthard Seifert, Andrey N. Enyashin, Thomas Heine

Department of Chemistry

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38 Citations (Scopus)

Abstract

Structures, energies of formation, electronic spectra and values of bulk moduli for crystalline modifications of small fullerene C28 with space groups Fd3m and P63 mmc are calculated at the density-functional based tight-binding level. Both solid phases of C28 have very similar characteristics, which are compared with those of crystals of other small fullerenes-C20 and C36. The important role of π component of the C-C bounds on the properties are shown.

Original language	English
Article number	012102
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	72
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevB.72.012102
Publication status	Published - 2005

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.72.012102

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abstract = "Structures, energies of formation, electronic spectra and values of bulk moduli for crystalline modifications of small fullerene C28 with space groups Fd3m and P63 mmc are calculated at the density-functional based tight-binding level. Both solid phases of C28 have very similar characteristics, which are compared with those of crystals of other small fullerenes-C20 and C36. The important role of π component of the C-C bounds on the properties are shown.",

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AB - Structures, energies of formation, electronic spectra and values of bulk moduli for crystalline modifications of small fullerene C28 with space groups Fd3m and P63 mmc are calculated at the density-functional based tight-binding level. Both solid phases of C28 have very similar characteristics, which are compared with those of crystals of other small fullerenes-C20 and C36. The important role of π component of the C-C bounds on the properties are shown.

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Hyperdiamond and hyperlonsdaleit: Possible crystalline phases of fullerene C28

Abstract

All Science Journal Classification (ASJC) codes

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