Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, People's Republic of China.
ACS Nano. 2011 Mar 22;5(3):2126-33. doi: 10.1021/nn103317u. Epub 2011 Feb 10.
Molecular dynamics (MD) simulations were performed to study interaction between the graphene nanoribbon (GNR) and single-wall carbon nanotube (SWCNT). The GNR enters the SWCNT spontaneously to display a helical configuration which is quite similar to the chloroplast in the spirogyra cell. This unique phenomenon results from the combined action of the van der Waals potential well and the π-π stacking interaction. The size of SWCNT and GNR should satisfy some certain conditions in the helical encapsulation process. A DNA-like double helix would be formed inside the SWCNT with the encapsulation of two GNRs. A water cluster enclosed in the SWCNT has great effect on the formation of the GNR helix in the tube. Furthermore, we also studied the possibility that the spontaneous encapsulation of GNR is used for substance delivery. The expected outcome of these properties is to provide novel strategies to design nanoscale carriers and reaction devices.
采用分子动力学（MD）模拟方法研究了石墨烯纳米带（GNR）与单壁碳纳米管（SWCNT）之间的相互作用。GNR 自发进入 SWCNT 中，呈现出螺旋构象，与水绵细胞中的叶绿体非常相似。这种独特的现象源于范德华势能阱和π-π堆积相互作用的共同作用。在螺旋封装过程中，SWCNT 和 GNR 的大小应满足某些特定条件。当封装两个 GNR 时，SWCNT 内将形成类似于 DNA 的双螺旋结构。SWCNT 内包裹的水团簇对管内 GNR 螺旋的形成有很大影响。此外，我们还研究了 GNR 自发封装用于物质输送的可能性。这些特性的预期结果是为设计纳米级载体和反应装置提供新的策略。
