A cluster of 13 beryllium atoms has been studied inabinitioHartreendash;Fock calculations. The chosen geometric configuration hasD3hsymmetry and corresponds to a central Be with 12 atoms situated at the hexagonal closehyphen;packed, nearesthyphen;neighbor positions. The lowest energy electronic state among those investigated is5Alsquo;1and the first excited state is5Elsquo;lying at 1.12 eV. A total of 14 states were identified below 2.0 eV. The5Arsquo;rsquo;1Hartreendash;Fock ground state has a binding energy of 12.0 kcal/mol relative to the separated atoms and an ionization potential of 0.54 eV. Total valence energies, orbital energies, binding energies, electric field gradients, diamagnetic shielding constants, nuclearndash;electron potentials, second moments, and Mulliken populations are reported. In addition, the cluster calculations give a reasonable estimate for the Sternheimer correction to the electric field gradient of the bulk metal.
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