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

Published: 15-04-2021| Version 2 | DOI: 10.17632/22j23x27rk.2
Sergey Sozykin,
Valery Beskachko


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.