Abstract
We have determined the equilibrium geometry and electronic structure of the compound, using the ab initio pseudopotential local orbital approach and the local-density functional formalism. The boron-carbon compound, , is a layered material with gra- phitic structure, where every fourth carbon atom is substituted by boron. The nearest-neighbor distances are predicted to be 1.42 Å for the C-C bond and 1.55 Å for the B-C bond. A monolayer of is found to be a semiconductor, and the observed metallic behavior of the bulk sample arises from interactions between neighboring layers in with AA and AB stacking. Based on total-energy calculations, we find to be less stable than graphite for the structures investigated.
- Received 4 December 1987
DOI:https://doi.org/10.1103/PhysRevB.37.3134
©1988 American Physical Society