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 | |
| Publication status | Published - 2005 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Seifert, G., Enyashin, A. N., & Heine, T. (2005). Hyperdiamond and hyperlonsdaleit: Possible crystalline phases of fullerene C28. Physical Review B - Condensed Matter and Materials Physics, 72(1), [012102]. https://doi.org/10.1103/PhysRevB.72.012102