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

页码：233 / 238

页数：6

共 50 条

[1] Optical Properties of MgF2 / MgF2 / Glass and MgF2 / TiO2 / Glass
Ghahramani, S.
Kangarlau, H.
JOURNAL OF NANO- AND ELECTRONIC PHYSICS, 2013, 5 (04)
[2] ELASTIC CONSTANTS OF MGF2 SINGLE CRYSTALS
ALEKSANDROV, KS
SHABANOVA, LA
ZINENKO, VI
PHYSICA STATUS SOLIDI, 1969, 33 (01): : K1 - +
[3] A comparative study of the performance of Pt/MgF2, Ir/MgF2 and Ru/MgF2 catalysts in hydrogenation reactions
Zielinski, Michal
Pietrowski, Mariusz
Kiderys, Angelika
Kot, Monika
Alwin, Emilia
JOURNAL OF FLUORINE CHEMISTRY, 2017, 195 : 18 - 25
[4] PHOTOCONDUCTIVITY IN MGF2
SUMMERS, GP
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (21): : 3621 - 3628
[5] MgF2 Xerogels
P. A. Sermon
R. Badheka
Journal of Sol-Gel Science and Technology, 2004, 32 : 149 - 153
[6] Impedance and modulus spectroscopy of MgF2 single crystals
Wang, Jing
Li, Qiuju
Yu, Yi
Zhang, Jian
Zheng, Jun
Cheng, Chao
Li, Yide
Wang, Hong
Wang, Chunchang
PHYSICA B-CONDENSED MATTER, 2014, 447 : 62 - 64
[7] MgF2 xerogels
Sermon, PA
Badheka, R
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY, 2004, 32 (1-3) : 149 - 153
[8] Fabrication and properties of MgF2 composite film modified with carbon nanotubes
Wang, Feng-Ying
Zhu, Yue-Feng
Jiang, Yin
Zhang, Ren-Ping
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY, 2011, 58 (03) : 587 - 593
[9] Fabrication and properties of MgF2 composite film modified with carbon nanotubes
Feng-Ying Wang
Yue-Feng Zhu
Yin Jiang
Ren-Ping Zhang
Journal of Sol-Gel Science and Technology, 2011, 58 : 587 - 593
[10] PURIFICATION, GROWTH OF SINGLE CRYSTALS, AND SELECTED PROPERTIES OF MGF2
SCOTT, WD
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1962, 45 (12) : 586 - 587

← 1 2 3 4 5 →