Theoretical study of the stability of beryllium oxide (110) and (001) surfaces in dense wurtzite and layered graphitic phases.
Résumé
The ab initio Hartree-Fock LCAO method implemented in the program CRYSTAL is used to study the relative stability of the dense wurtzite and layered graphite phases of beryllium oxide along the transformation pathway wurtzite → graphite. Bulk electronic structures are compared. Geometric and energetic relaxation of slabs parallel to the (110) and (001) surfaces of these two phases, resp., are calculated in order to est. the changes of the electronic structure, population anal., electron charge densities, band structure, and d. of states of the surface ions with respect to the bulk. [on SciFinder(R)]