Boron hydrogen in crystalline form

In a three-dimensional crystal two different orientations of boron hydrogen chains have been considered. The geometrical orientations of the chains are based on the space groups P2(1)/a and P2(1)/n depending on whether the single bond-double bond pattern on the two chains in the unit cell is in phase or antiphase, respectively. Using the full potential linearized augmented plane waves (FP-LAPW) density functional theory within the generalized gradient approximation, the optimal volumes, the ground state energies, band structures and the density of states of levels have been reported. Our results show that the in-phase pattern behaves as a poor conductor while the antiphase has a gap of 0.5 eV.