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

作     者：J.Gong L.Thompson G.Li 

作者机构：Department of Mechanical Engineering Clemson University 

出 版 物：《Acta Mechanica Sinica》 (力学学报（英文版）)

年 卷 期：2016年第32卷第6期

页      面：1075-1087页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 0702[理学-物理学] 

基　　金：supported by the National Science Foundation (Grant CBET-0955096) 

主　　题：Carbon nanotubes Equilibrium structure Radial breathing mode frequency 

摘      要：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.