Single walled MgF2 nanotubes

Ferreira, Marcio Douvel; Santos, Jose Divino; Taft, C. A.; Longo, Elson; Martins, Joao B. L.

Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/41829

Title:

Single walled MgF2 nanotubes

Author(s):

Institution:

Univ Estadual Goias
Centro Brasileiro de Pesquisas Físicas (CBPF)
Universidade Estadual Paulista (UNESP)
Universidade de Brasília (UnB)

ISSN:

0927-0256

Sponsorship:

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ)
QTEA/UEG

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. (C) 2009 Elsevier B.V. All rights reserved.

Issue Date:

1-Jul-2009

Citation:

Computational Materials Science. Amsterdam: Elsevier B.V., v. 46, n. 1, p. 233-238, 2009.

Time Duration:

233-238

Publisher:

Elsevier B.V.

Keywords:

Nanotubes
Ab initio
MgF2, Huzinaga basis set
B3LYP
Hartree-Fock

Source:

http://dx.doi.org/10.1016/j.commatsci.2009.02.030

URI:

Access Rights:

Acesso restrito

Type:

outro

Source:

http://repositorio.unesp.br/handle/11449/41829

Artigos, TCCs, Teses e Dissertações da Unesp

There are no files associated with this item.

Show full item record View Statistics