Single walled MgF2 nanotubes
| Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
|---|---|
| Data(s) |
20/05/2014
20/05/2014
01/07/2009
|
| Resumo |
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) 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. |
| Formato |
233-238 |
| Identificador |
http://dx.doi.org/10.1016/j.commatsci.2009.02.030 Computational Materials Science. Amsterdam: Elsevier B.V., v. 46, n. 1, p. 233-238, 2009. 0927-0256 http://hdl.handle.net/11449/41829 10.1016/j.commatsci.2009.02.030 WOS:000267928700032 |
| Idioma(s) |
eng |
| Publicador |
Elsevier B.V. |
| Relação |
Computational Materials Science |
| Direitos |
closedAccess |
| Palavras-Chave | #Nanotubes #Ab initio #MgF2, Huzinaga basis set #B3LYP #Hartree-Fock |
| Tipo |
info:eu-repo/semantics/article |
