A modal analysis of carbon nanotube using elastic network model

Abstract

Although it is widely known that both size and chirality play significant roles in vibration behaviors of single-walled carbon nanotubes (SWCNTs), there haven’t been yet enough studies specifying the relationship between structure and vibration mode shape of SWCNTs. We have analyzed the chirality and length dependence of SWCNT by using normal mode analysis based elastic network model in which all interatomic interactions of the given SWCNTs structure are represented by a network of linear spring connections. As this method requires relatively short computation time compared to molecular dynamics simulation, we can efficiently analyze vibration behavior of SWCNTs. To ensure the relationship between SWCNT structure and its vibration mode shapes, we simulated more than one hundred SWCNTs having different types of chirality and length. Results indicated that the first two major mode shapes are bending and breathing. The minimum length of nanotube for maintaining the bending mode does not depend on chirality but on its diameter. Our simulations pointed out that there is a critical aspect ratio between diameter and length to determine vibration mode shapes, and it can be empirically formulated as a function of nanotube length and diameter. Therefore, uniformity control is the most important premise in order to utilize vibration features of SWCNTs. It is also expected that the obtained vibration aspect will play an important role in designing nanotube based devices such as resonators and sensors more accurately.