Static and dynamic properties of single-walled boron nitride nanotubes.

ABSTRACT

This paper reports the study of the static and dynamic properties of single-walled boron nitride nanotubes by using the molecular structural mechanics approach. The stiffness parameters of the boron-nitride bond are based on the DREIDING force field. The effects of tube diameter and chirality are investigated. The computational results show that the Young's modulus and the shear modulus of boron nitride nanotubes increase monotonically with nanotube diameter and reach up to 0.9 TPa and 0.5 TPa, respectively, at large tube diameter. The nanotube chirality has only slight effects on the moduli only when tube diameters are small. The fundamental frequencies of boron nitride nanotubes are found to be dependent not only on the nanotube aspect ratio but also on the tube diameter.