Electrostatic charge distribution in armchair and zigzag carbon nanotubes: a numerical comparison of CNT charge models

Abstract In engineering—especially in mechanics, lightweight engineering, aerospace engineering, electrical engineering as well as bioengineering—there is a desire of developing materials enabling an excellent performance with respect to mechanical, thermal, and electrical properties. One of the most promising materials are carbon nanotubes (CNTs), as they show excellent mechanical and electrical properties. To improve the understanding of the electrical behavior, i.e., the charge distribution in single-walled carbon nanotubes, both open ended armchair and zigzag types are investigated. In the present research, three different modeling approaches, a classic electrostatic model, the model by Li and Chou and the model by Mayer, are analyzed and compared with respect to their further applicability. In the numerical investigations, different test cases are performed: (i) the carbon nanotubes are charged with an overall charge, (ii) the CNTs are exposed to an external electric field, and (iii) the test cases (i) and (ii) are combined. Furthermore, the influence of different geometric parameters is investigated. It is shown that the charge applied to the CNTs distributes over the whole CNT having maxima at the ends of the tubes. These maxima can be influenced by both, the geometric parameters and the electric field strength.