Abstract

Energetically stable atomistic models of graphene/nanotube quasi-one-dimensional (1D) structures based on the chiral carbon nanotube (6,5), graphene nanoribbons, and graphene flakes are constructed. In silico studies of the density distribution of the electron charge, band structure, and conductance of quasi-1D-structures are performed. It was found that, in contrast to nanotubes and graphene, the transmission function of quasi-1D-structures has an intensity peak at the Fermi level. The effect of strong electric fields of 10⁷–10⁸ V/cm on the atomic and electronic structure of quasi-1D-structures is also studied. As a result of quantum molecular-dynamics simulation, systematic features of atomic core deformation and destruction under a ponderomotive force are determined. A critical strength at which electric field detaches graphene from a tube is determined. It is ~2 × 10⁸ V/cm. A further increase results in graphene detachment from a tube with its simultaneous fracture.

中文翻译：

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强电场中的石墨烯/纳米管准一维结构

摘要

构建了基于手性碳纳米管 (6,5)、石墨烯纳米带和石墨烯薄片的石墨烯/纳米管准一维 (1D) 结构的能量稳定原子模型。对电子电荷的密度分布、能带结构和准一维结构的电导进行计算机研究。研究发现，与纳米管和石墨烯相比，准一维结构的传输函数在费米能级处具有强度峰值。^{10 7} –10 ⁸强电场的影响还研究了准一维结构的原子和电子结构的 V/cm。作为量子分子动力学模拟的结果，确定了有质动力作用下原子核变形和破坏的系统特征。确定电场将石墨烯从管中分离的临界强度。它是~2 × 10 ⁸ V/cm。进一步增加会导致石墨烯从管子上脱离并同时断裂。