Structure and properties of a carbon nanotube (7,7) with a vacancy defect

Lithium adsorption on carbon nanotube (CNT) with vacancy defect have been investigated employing density functional theory using the local density approximation. Our calculations show that a-circ and a-tilt defects on CNT (7,7) are active centers for the adsorption of Li atoms. Some of the centers of their first environment become unstable: they are unable to keep the lithium atom from moving to the defect. The Materials contains processed data, according to which the graphic materials of the article were prepared: the atomic structure of a defective nanotube (7,7) in the *.xyz format, the Cartesian coordinates of the lithium adsorption centers (2D representation), the energy of the system at various positions of lithium.本研究采用局域密度近似（Local Density Approximation, LDA）下的密度泛函理论（Density Functional Theory, DFT），针对含空位缺陷的碳纳米管（Carbon Nanotube, CNT）表面的锂吸附过程开展了系统研究。计算结果表明，(7,7)型碳纳米管上的a-circ缺陷与a-tilt缺陷可作为锂原子吸附的活性位点。上述两类缺陷的第一配位环境中，部分位点会失去稳定性，无法束缚锂原子，致使锂原子自发迁移至缺陷位置。本数据集包含经预处理的计算数据，本文所用图表均基于此类数据绘制：包括*.xyz格式的缺陷型(7,7)碳纳米管原子结构文件、锂吸附位点的笛卡尔坐标（二维可视化形式），以及不同锂吸附位置对应的体系总能量数据。