Results of extensive studies of metallic beryllium modeled with 135 atoms are reported using a first-principles total energy molecular cluster approach based on the local density approximation. Binding energy, ionization potential, charge density, Mulliken populations, density of states and atomic forces are calculated. The results show that the ground state of Be135 is of a″ symmetry. The binding energy is 77.5 kcal/mol which is very close to the binding energy of bulk Be (75.3 kcal/mol). Comparison with earlier results from Hartree-Fock calculations shows significant differences in the calculated binding energy, ionization potential, and Mulliken populations.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry