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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2005 Oct 27|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics