First-Principles Molecular Dynamics Study on Helium- filled Carbon Nanotube

Investigation on carbon nanotube (CNT) filled by Helium (He) atoms is conducted using Density Functional Theory and Molecular Dynamics Simulation. It reveals that He atom is repelled by CNT's wall and find its stable position at the tube center. Vibrational analysis on modes corespond to radial inward and outward breathing movement of CNT shows that He filling tends to pull the CNT wall in inward direction. Furthermore, examination on C-C stretch mode reveals that the existence of He improve the stiffness of CNT's wall. Molecular dynamics calculations which are done on (3,3) and (5,5) nanotube with 0.25 gr/cm³ and 0.5 gr/cm³ He density at 300 K and 1500 K confirms the increase of stiffness of CNT wall by interaction with He atoms. Effects of variation of chirality, temperature and He density on CNT wall stiffness is also reported. (paper)