Abstract
Using an all-electron mixed-basis approach and within the local density approximation, the electronic structure of C58BN hetero-fullerenes in the solid fee phase has been calculated as a function of their orientation. We study the three cases where the boron-nitrogen pair is oriented along [1 0 0], [1 1 0] and [1 1 1] directions, and discuss the stability and the band structure of three 3 systems.
Original language | English |
---|---|
Pages (from-to) | 539-542 |
Number of pages | 4 |
Journal | Solid State Communications |
Volume | 97 |
Issue number | 6 |
DOIs | |
Publication status | Published - 1996 Feb |
Keywords
- A. fullerenes
- A. semiconductors
- C. crystal structure and symmetry
- D. electronic band structure
ASJC Scopus subject areas
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry