Artículos de revistas
Single walled MgF2 nanotubes
Fecha
2009-07-01Registro en:
Computational Materials Science. Amsterdam: Elsevier B.V., v. 46, n. 1, p. 233-238, 2009.
0927-0256
10.1016/j.commatsci.2009.02.030
WOS:000267928700032
Autor
Univ Estadual Goias
Centro Brasileiro de Pesquisas Físicas (CBPF)
Universidade Estadual Paulista (Unesp)
Universidade de Brasília (UnB)
Institución
Resumen
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. (C) 2009 Elsevier B.V. All rights reserved.