Molecular dynamics study of the influence of functionalization on the elastic properties of single and multiwall carbon nanotubes

被引：30

作者：

Coto, Borja ^{[1
]}

Antia, Ibai ^{[1
]}

Blanco, Miren ^{[1
]}

Martinez-de-Arenaza, Inger ^{[2
]}

Meaurio, Emilio ^{[2
]}

Barriga, Javier ^{[1
]}

Sarasua, Jose-Ramon ^{[2
]}

机构：

[1] Tekniker IK4, Mfg Proc Dept, Eibar 20600, Gipuzkoa, Spain

[2] Univ Basque Country, Sch Engn, Bilbao 48013, Spain

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2011年 / 50卷 / 12期

关键词：

Molecular dynamics; Carbon nanotubes; Young's modulus; Functionalization; COMPASS FORCE-FIELD; MECHANICAL-PROPERTIES; SIDEWALL FUNCTIONALIZATION; VIBRATIONAL PROPERTIES; YOUNGS MODULUS; VALIDATION; PARAMETERIZATION; NANOCOMPOSITES; SIMULATIONS; MONOLAYERS;

D O I：

10.1016/j.commatsci.2011.07.003

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effect of carboxylation on axial Young's modulus of carbon nanotubes is investigated using a molecular dynamics (MD) approach. COMPASS force field is used to model the interatomic interactions in single wall (SWCNT) and multiwall carbon (MWCNT) with different amounts of -COOH groups attached to their surfaces. The results of the MD simulations show how an increase of the number of carboxylic groups on the CNT surface leads to a decrease on the Young moduli of the CNTs. The decrease of MWCNT Young's modulus is found to be lower than in the case of SWCNT. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3417 / 3424

页数：8