Phonons in narrow carbon nanotubes
Phonons in narrow carbon nanotubes
复制标题
窄碳纳米管中的声子
DOI：
10.1103/physrevb.72.085426
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
M. Damnjanović
中科院分区：
文献类型：
--
作者：
I. Milošević;E. Dobardžić;M. Damnjanović
对优化几何结构下窄单壁碳纳米管的声子色散关系、声子态密度和声子特征向量进行了精确计算。所采用的方法是基于石墨烯的力常数，它反映了动力矩阵的长程特性。此外，通过完全对称实现的POLSym代码进行了松弛和对称施加的力常数修改和计算。克服了广泛使用的冷冻声子模型的缺点。所得结果与沸石纳米管的拉曼散射测量结果进行了比较。
Accurate calculations of the phonon dispersion relations, phonon density of states, and phonon eigenvectors of the narrow single-wall carbon nanotubes in optimized geometry are carried out. The method applied is based on the force constants for graphene which reflect the long-range character of the dynamical matrix. Further, the relaxation and symmetry imposed modifications of the force constants are performed and the calculations are carried out by means of the fully symmetry implemented POLSym code. Shortcomings of the widely used frozen phonon model are overcome. The results obtained are compared to the Raman scattering measurements on the zeolite-grown nanotubes.