Figure 2
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 15.0 × 15.0 × 32.0 Å3. (a) Typical snapshot of the unit cell, view from the top. (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. 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/.
