dorsal/arxiv
View SchemaEvolution of electronic and ionic structure of Mg-clusters with the growth cluster size
| Authors | Andrey Lyalin, Ilia A Solov'yov, Andrey V Solov'yov, Walter Greiner |
|---|---|
| Categories | |
| ArXiv ID | physics/0211027 |
| URL | https://arxiv.org/abs/physics/0211027 |
| DOI | 10.1103/PhysRevA.67.063203 |
| Journal | Phys. Rev. A 67, 063203, (2003) |
Abstract
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.
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"abstract": "The optimized structure and electronic properties of neutral and singly\ncharged magnesium clusters have been investigated using ab initio theoretical\nmethods based on density-functional theory and systematic post-Hartree-Fock\nmany-body perturbation theory accounting for all electrons in the system. We\nhave systematically calculated the optimized geometries of neutral and singly\ncharged magnesium clusters consisting of up to 21 atoms, electronic shell\nclosures, binding energies per atom, ionization potentials and the gap between\nthe highest occupied and the lowest unoccupied molecular orbitals. We have\ninvestigated the transition to the hcp structure and metallic evolution of the\nmagnesium clusters, as well as the stability of linear chains and rings of\nmagnesium atoms. The results obtained are compared with the available\nexperimental data and the results of other theoretical works.",
"arxiv_id": "physics/0211027",
"authors": [
"Andrey Lyalin",
"Ilia A Solov\u0027yov",
"Andrey V Solov\u0027yov",
"Walter Greiner"
],
"categories": [
"physics.atm-clus",
"physics.chem-ph"
],
"doi": "10.1103/PhysRevA.67.063203",
"journal_ref": "Phys. Rev. A 67, 063203, (2003)",
"title": "Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size",
"url": "https://arxiv.org/abs/physics/0211027"
},
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