A semi-analytical approach for calculating the equilibrium structure and radial breathing mode frequency of single-walled carbon nanotubes

作者：Gong J; Thompson L; Li G^*

来源：Acta Mechanica Sinica, 2016, 32(6): 1075-1087.

DOI：10.1007/s10409-016-0582-2

• Carbon nanotubes
• Equilibrium structure
• Radial breathing mode frequency

A semi-analytical model for determining the equilibrium configuration and the radial breathing mode (RBM) frequency of single-wall carbon nanotubes (CNTs) is presented. By taking advantage of the symmetry characteristics, a CNT structure is represented by five independent variables. A line search optimization procedure is employed to determine the equilibrium values of these variables by minimizing the potential energy. With the equilibrium configuration obtained, the semi-analytical model enables an efficient calculation of the RBM frequency of the CNTs. The radius and radial breathing mode frequency results obtained from the semi-analytical approach are compared with those from molecular dynamics (MD) and ab initio calculations. The results demonstrate that the semi-analytical approach offers an efficient and accurate way to determine the equilibrium structure and radial breathing mode frequency of CNTs.

• 出版日期2016-12