Single walled MgF2 nanotubes

被引：7
|
作者：
Ferreira, Marcio Douvel [1 ]
Santos, Jose Divino [1 ]
Taft, C. A. [2 ]
Longo, E. [3 ]
Martins, Joao B. L. [4 ]
机构：
[1] Univ Estadual Goias, UnUCET, BR-75110390 Anapolis, Go, Brazil
[2] CBPF, BR-22290180 Rio De Janeiro, Brazil
[3] UNESP, Inst Quim, LIEC, BR-14801907 Araraquara, SP, Brazil
[4] Univ Brasilia, Inst Quim, BR-70904970 Brasilia, DF, Brazil
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 46卷 / 01期
基金：
巴西圣保罗研究基金会;
关键词：
Nanotubes; Ab initio; MgF2; Huzinaga basis set; B3LYP; Hartree-Fock; CARBON NANOTUBES; NANORODS; FILMS; C-60; PHOTOLUMINESCENCE; TEMPERATURE; NANOWIRES; STABILITY; MOLECULES; MECHANISM;
D O I：
10.1016/j.commatsci.2009.02.030
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：233 / 238
页数：6
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