Formation of Single-Walled Carbon Nanotube via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations

The interaction of bare graphene nanoribbons (GNRs) was investigated by ab initio density functional theory calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Remarkably, two bare 8-GNRs with zigzag-shaped edges are predicted to form an (8, 8) armchair single-wall carbon nanotube (SWCNT) without any obvious activation barrier. The formation of a (10, 0) zigzag SWCNT from two bare 10-GNRs with armchair-shaped edges has activation barriers of 0.23 and 0.61 eV for using the LDA and the revised PBE exchange correlation functional, respectively. Our results suggest a possible route to control the growth of specific types SWCNT via the interaction of GNRs.通过使用局部密度近似（LDA）和广义梯度近似（GGA）的从头计算密度泛函理论，对裸露的石墨烯纳米带（GNRs）之间的相互作用进行了研究。引人注目的是，预测两种具有之字形边缘的裸露8-GNRs能够形成无任何明显活化能垒的（8,8）扶手椅型单壁碳纳米管（SWCNT）。使用LDA和改进的PBE交换关联泛函，由两个具有扶手椅型边缘的裸露10-GNRs形成的（10,0）之字形SWCNT的活化能垒分别为0.23和0.61电子伏特。我们的研究结果提出了一种通过石墨烯纳米带之间的相互作用来控制特定类型SWCNT生长的可能途径。