Institute of Non-Ferrous Metals , ulica Sowinskiego 5, 44-100 Gliwice, Poland.
J Phys Chem A. 2013 Sep 19;117(37):9057-61. doi: 10.1021/jp408319t. Epub 2013 Sep 9.
The structure of dahlia-type single-walled carbon nanohorn aggregates has been modeled by classical molecular dynamics simulations, and the validity of the model has been verified by neutron diffraction. Computer-generated models consisted of an outer part formed from single-walled carbon nanohorns with diameters of 20-50 Å and a length of 400 Å and an inner turbostratic graphite-like core with a diameter of 130 Å. The diffracted intensity and the pair correlation function computed for such a constructed model are in good agreement with the neutron diffraction experimental data. The proposed turbostratic inner core explains the occurrence of the additional (002) and (004) graphitic peaks in the diffraction pattern of the studied sample and provides information about the interior structure of the dahlia-type aggregates.
通过经典分子动力学模拟对大丽花型单壁碳纳米角聚集体的结构进行了建模，并通过中子衍射验证了模型的有效性。计算机生成的模型由一个外部分组成，该外部分由直径为 20-50 Å 且长度为 400 Å 的单壁碳纳米角组成，以及一个直径为 130 Å 的内涡轮状似石墨核。针对这种构建模型计算的衍射强度和对关联函数与中子衍射实验数据吻合良好。所提出的涡轮状内核解释了研究样品的衍射图中额外的 (002) 和 (004) 石墨峰的出现，并提供了有关大丽花型聚集体内部结构的信息。
