The electronic structures of polymeric beryllium hydride and polymeric boron hydride

Abstract

The band structure of linear polymeric beryllium hydride is here calculated by anab initio technique. The doubly-degenerate valence band has π symmetry and is composed of a berylliump orbital and an antisymmetric combination of the appropriate hydrogen 1s orbitals. The Koopmans' ionization potential is calculated to be 16.1 eV and the direct band gap, found atX, is 15.2 eV. The charge distribution shows an electron drift of approximately 0.15 electrons from beryllium to the hydrogen atoms. The total energy calculation indicates that polymeric beryllium hydride is more stable than the monomer while polymeric boron hydride is less stable than the monomeric species. From the polymeric boron hydride system, an alternating-bond model is more stable than a symmetric bond model. The energy band structures of both models reveal that electron delocalization along the polymer chain is weak.