Modeling of heat capacities of multi-walled carbon nanotubes by molecular structural mechanics

In this paper, we study the heat capacity of multi-walled carbon nanotubes by using an atomistic modeling technique, namely the molecular structural mechanics method. The vibrational modes of the nanotube are quantized according to the theory of quantum mechanics. The partition function is directly expressed in terms of the vibrational frequencies of carbon atoms. The heat capacity is then derived from the partition function. The modeling results indicate that the heat capacity of carbon nanotubes is mainly dependent on temperature and slightly dependent on tube chirality and tube length at higher temperatures. The effects of tube diameter and the number of tube layers are negligible.