2017/04/29 by Hengjia Wang, Wang, Hengjia, Doyl Dickel +3
Environmental Science · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #FOS: Physical sciences #Mechanical and Optical Resonators #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Smart Materials for Construction
paper · pdf · doi:10.48550/arxiv.1705.00201
openalex publication_date 2017/04/29 · openalex created_date 2017/05/12 · openalex updated_date 2026/07/28
We report a computational study, using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)], of the anharmonicity of the vibrational modes of single-walled carbon nanotubes. We find that modes with displacements largely within the wall are more anharmonic than modes with dominantly radial character, except for a set of modes that are related to the radial breathing mode which are the most anharmonic of all. We also find that periodicity of the calculation along the tube length does not strongly affect the anharmonicity of the modes, but that the tubes with larger diameter show more anharmonicity. Comparison is made with available experiments and other calculations.