Figure 3
From: Molecular dynamics study of lithium intercalation into –OH functionalized carbon nanotube bundle
Behavior of the eight Li ions intercalating and diffusing into the bundle of –OH functionalized CNTs. The system was simulated in a hexagonal box with dimensions of 13.0 × 13.0 × 32.0 Å3. (a) Typical snapshot of the unit cell, top view. (b) Side view. (c) Distribution of the Li ions in the x–y plane. (d) Radial distribution of the Li ions, and the vertical dashed line represents the wall of nanotube. (f) Axial distribution of the ions within CNT, only calculated for the ions within the nanotube. The two ends of CNT are indicated by the two vertical dashed lines. (e) A snapshot for structure of the –OH groups and the Li ion located at the space between the nanotubes, and the distance between lithium and oxygen atoms are displayed in (g). (h) The z-position as a function of simulation time (ps) for each Li ion. The upper and lower dashed gray horizontal lines denote the top and bottom ends of CNT, respectively. Because the simulation is performed under periodic boundary condition, these ions that move down towards the bottom edge of the simulation box will simultaneously appear at the top edge of the box. The pictures of (a–c,e) are generated by VMD 1.8.3 software. URL link: http://www.ks.uiuc.edu/Research/vmd/. The plots of (d, f–h) are generated by gnuplot 5.0 software. URL link: http://www.gnuplot.info/.
