Physics – Atomic and Molecular Clusters
Scientific paper
2002-11-06
Phys. Rev. A 67, 063203, (2003)
Physics
Atomic and Molecular Clusters
30 pages, 10 figures, 3 tables
Scientific paper
10.1103/PhysRevA.67.063203
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials and the gap between the highest occupied and the lowest unoccupied molecular orbitals. We have investigated the transition to the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other theoretical works.
Greiner Walter
Lyalin Andrey
Solov'yov Andrey V.
Solov'yov Ilia A.
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