Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563523 | Computational Materials Science | 2009 | 6 Pages |
Abstract
We have computer-aided designed {[(MgF2)2]n}m (with n = 6, 8, 10, 12, 14, 16, 18, 20, 30, and m = 1, 2, 3) nanotubes. The structural and electronic properties were calculated using the Hartree-Fock and B3LYP methods with the Huzinaga basis set, in order to determine charge, relative energies and optimized structural parameters. The conformational stability was investigated as a function of the unit number along the circumference and the structural parameters. The calculated geometric and electronic properties were compared with available experimental data.
Related Topics
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Engineering
Computational Mechanics
Authors
Marcio Douvel Ferreira, José Divino Santos, C.A. Taft, E. Longo, João B.L. Martins,