Structural molecular mechanics for calculus of Young's modulus and vibration modes of carbon nanotubes

Abstract

Carbon nanotubes are one of the most used nanostructures for the development of new nanodevices due to their exceptional mechanical, chemical and electrical properties. In this work, the multiscale method called structural molecular mechanics was used to estimate Young's modulus and the natural frequencies of carbon nanotubes ofdifferent chirality and sizes. This method establishes a linkage between the molecular mechanics with classicalmechanics by means energy balance and allows reducing the processing time in comparison with other methods. The obtained simulation results are in agreement with those reported in the literature, in this case, Young modulus's value varies between 1.02 a 1.05 TPa, and the natural frequencies are in the order of GHz and are highly dependent ofchirality and the length/radius relation. Taking in account the above, the multiscale method provides fast and reliable results and is very suitable for the design of nanodevices, nanosensors and nanomachines.