A molecular mechanics approach for the vibration of single-walled carbon nanotubes

Chowdhury, R., Adhikari, S. , Wang, C.Y. and Scarpa, F. (2010) A molecular mechanics approach for the vibration of single-walled carbon nanotubes. Computational Materials Science, 48(4), pp. 730-735. (doi: 10.1016/j.commatsci.2010.03.020)

Abstract

We investigate the vibrational properties of zigzag and armchair single-wall carbon nanotubes (CNTs) using the molecular mechanics approach. The natural frequencies of vibration and their associated intrinsic vibration modes are obtained. The simulations are carried out for four types of zigzag nanotubes (5, 0), (6, 0), (8, 0), (10, 0) and three types of armchair nanotubes (3, 3), (4, 4), (6, 6). The universal force field potential is used for the molecular mechanics approach. The first five natural frequencies are obtained for aspect ratios ranging from 5 to 20. The results indicate that the natural frequencies decrease as the aspect ratios increase. The results follow similar trends with results of previous studies for CNTs using structural mechanics approach.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Adhikari, Professor Sondipon
• Authors: Chowdhury, R., Adhikari, S., Wang, C.Y., and Scarpa, F.
• College/School: College of Science and Engineering > School of Engineering > Infrastructure and Environment
• Journal Name: Computational Materials Science
• Publisher: Elsevier
• ISSN: 0927-0256
• ISSN (Online): 1879-0801