Laboratoire de Physique des Matériaux et Modélisation des Systèmes (Unité Associée au CNRST-URAC 08), Université MY Ismaïl, Faculté des Sciences, BP 11201, Zitoune, 50000 Meknès, Morocco.
J Phys Condens Matter. 2010 Apr 14;22(14):145303. doi: 10.1088/0953-8984/22/14/145303. Epub 2010 Mar 25.
A new set of C-C interball force constant was developed in order to reproduce the low wavenumber density of states measured by neutron scattering and the Raman spectra of the C(60) dimer and C(60) polymer chain. The nonresonant Raman spectra of the C(60) dimer and C(60) polymer confined inside a (10, 10) single-walled carbon nanotube were calculated in the framework of the bond-polarization theory by using the spectral moments method. The main changes of the Raman spectrum as a function of the organization of the C(60) molecules inside the nanotubes were identified. We found that the radial breathing modes of a (10, 10) single-walled carbon nanotube are more sensitive on the structure of the C(60) molecules than the G-modes. These predictions are useful to interpret the experimental Raman spectrum of fullerene peapods.
为了重现中子散射测量的低波数态密度和 C(60)二聚体和 C(60)聚合物链的拉曼光谱，开发了一组新的 C-C 内球力常数。使用光谱矩方法，在键极化理论的框架内，计算了受限在（10,10）单壁碳纳米管内的 C(60)二聚体和 C(60)聚合物的非共振拉曼光谱。确定了拉曼光谱随纳米管内 C(60)分子排列的主要变化。我们发现，（10,10）单壁碳纳米管的径向呼吸模式对 C(60)分子的结构比 G 模式更敏感。这些预测有助于解释富勒烯豆荚的实验拉曼光谱。
