Department of Chemistry, Visva-Bharati University , Santiniketan- 731235, India.
J Phys Chem A. 2013 Sep 12;117(36):8568-75. doi: 10.1021/jp4025359. Epub 2013 May 28.
We report results of our total energy electronic structure calculation of encapsulation of graphene nanoribbon (GNR) in the carbon nanotube (CNT). The encapsulation of both coronene and perylene based graphene nanoribbons in zigzag (n,0) carbon nanotubes (where n ranges from 14 to 18 for perylene based nanoribbon and from 16 to 20 for coronene based nanoribbons) is an exothermic process. Our study shows that in certain cases arm-chair GNR (aGNR) encapsulated CNT results in type II band alignment and may be useful in the application in solar cells. We have also studied the potential of this composites for hydrogen storage. We found that the encapsulated GNR composite systems have higher hydrogen adsorption energies than the individual components of either GNR and CNT. The hydrogen molecules oriented perpendicular to GNR are found to be more stable as compared to hydrogen molecules parallel to GNR.
我们报告了对石墨烯纳米带（GNR）封装在碳纳米管（CNT）中的全能量电子结构计算的结果。基于并五苯和苝的石墨烯纳米带分别在锯齿形（n，0）碳纳米管中（n 对于基于苝的纳米带范围从 14 到 18，对于基于并五苯的纳米带范围从 16 到 20）的封装是一个放热过程。我们的研究表明，在某些情况下，扶手椅型 GNR（aGNR）封装的 CNT 导致 II 型能带排列，并且可能在太阳能电池的应用中有用。我们还研究了这种复合材料在储氢方面的潜力。我们发现，与 GNR 和 CNT 的单个组件相比，封装的 GNR 复合材料系统具有更高的氢吸附能。与平行于 GNR 的氢分子相比，垂直于 GNR 的氢分子被发现更稳定。
