China University of Petroleum, Dongying, Shandong 257061, People's Republic of China.
Small. 2010 Sep 20;6(18):2010-9. doi: 10.1002/smll.201000646.
A simple way of synthesizing carbon nanotube (CNT)/graphene (GN) nanoscroll core/shell nanostructures is demonstrated using molecular dynamics (MD) simulations. The simulations show that GN sheets can fully self-scroll onto CNTs when the CNT radius is larger than a threshold of about 10 A, forming a stable core/shell structure. Increasing the length of the GN sheet results in multilayered carbon nanoscroll (CNS) shells that exhibit a tubular structure similar to that of multiwall CNTs. The distances between the CNT and the GN wall or adjacent GN walls are about 3.4 A. It is found that the van der Waals force plays an important role in the formation of the CNT/GN nanoscroll core/shell-composite nanostructures. However, the chirality of the CNT and the GN sheet does not affect the self-scrolling process, which thus provides a simple way of controlling the chirality and physical properties of the resulting core/shell structure. It is expected that this preparation method of CNT/GN nanoscroll core/shell composites will lead to further development of a broad new class of carbon/carbon core/shell composites with enhanced properties and even introduce new functionalities to composite materials.
使用分子动力学（MD）模拟，展示了一种简单的方法来合成碳纳米管（CNT）/石墨烯（GN）纳米卷核/壳纳米结构。模拟表明，当 CNT 半径大于约 10 A 的阈值时，GN 片可以完全自卷到 CNT 上，形成稳定的核/壳结构。增加 GN 片的长度会导致多层碳纳米卷（CNS）壳，其具有类似于多壁 CNT 的管状结构。CNT 与 GN 壁或相邻 GN 壁之间的距离约为 3.4 A。研究发现，范德华力在 CNT/GN 纳米卷核/壳复合纳米结构的形成中起着重要作用。然而，CNT 和 GN 片的手性并不影响自卷曲过程，因此为控制所得核/壳结构的手性和物理性质提供了一种简单的方法。预计这种 CNT/GN 纳米卷核/壳复合材料的制备方法将导致具有增强性能的新型碳/碳核/壳复合材料的进一步发展，甚至为复合材料引入新的功能。
