Wei Lina, Zhang Lin
Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, Northeastern University, Shenyang 110819, China.
School of Electrical Additionally, Information Engineering, Ningxia Institute of Science and Technology, Shizuishan 753000, China.
Nanomaterials (Basel). 2022 Apr 15;12(8):1361. doi: 10.3390/nano12081361.
Self-consistent density functional tight binding (SCC-DFTB) approaches were used to study optimized structures, energy, differential charge density, and Mülliken populations for the (8,0) carbon nanotubes (CNTs) connected to the graphene having different topology defects. Based on the calculations, nine seamless (8,0)CNT-graphenes were selected. For these connected systems, geometric configurations of the graphene and nanotubes were characterized, and the nearest neighbor length of C-C atoms and average length were obtained. The intrinsic energy, energy gap, and chemical potential were analyzed, and they presented apparent differences for different connection modes. Differential charge densities of these connection modes were analyzed to present covalent bonds between the atoms. We have also thoroughly analyzed the Mülliken charge transfer among the C atoms at the junctions.
采用自洽密度泛函紧束缚（SCC-DFTB）方法研究了连接到具有不同拓扑缺陷的石墨烯上的(8,0)碳纳米管（CNT）的优化结构、能量、差分电荷密度和穆利肯布居数。基于这些计算，选择了九个无缝(8,0)CNT-石墨烯。对于这些连接体系，表征了石墨烯和纳米管的几何构型，并获得了C-C原子的最近邻长度和平均长度。分析了本征能量、能隙和化学势，它们在不同连接模式下呈现出明显差异。分析了这些连接模式的差分电荷密度以显示原子间的共价键。我们还深入分析了结处C原子间的穆利肯电荷转移。
