Helical Encapsulation of Graphene Nanoribbon into Carbon Nanotube
Helical Encapsulation of Graphene Nanoribbon into Carbon Nanotube
复制标题
将石墨烯纳米带螺旋封装到碳纳米管中
DOI：
10.1021/nn103317u
复制
发表时间：
2011-03-01
期刊：
影响因子：
17.1
通讯作者：
Liu, Xiangfa
中科院分区：
文献类型：
--
作者：
Jiang, Yanyan;Li, Hui;Liu, Xiangfa
采用分子动力学模拟方法研究了石墨烯纳米颗粒（GNR）与单壁碳纳米管（SWCNT）的相互作用。GNR自发地进入单壁碳纳米管，显示出与水绵细胞中的叶绿体非常相似的螺旋构型。这种独特的现象是由于货车范德华势阱和π-π堆积相互作用共同作用的结果。在螺旋包覆过程中，单壁碳纳米管和GNR的尺寸应满足一定的条件。单壁碳纳米管内部将形成类似DNA的双螺旋结构，并包裹两个GNR。包裹在单壁碳纳米管中的水分子团簇对管中GNR螺旋的形成有很大的影响。此外，我们还研究了GNR的自发包封用于物质递送的可能性。这些性质的预期结果是提供新的策略来设计纳米载体和反应装置。
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 pi-pi 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.