Figure 5
From: Molecular dynamics study of lithium intercalation into –OH functionalized carbon nanotube bundle
Behavior of the twenty Li ions intercalating and diffusing inside or between –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, 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. (e) 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) are generated by VMD 1.8.3 software. URL link: http://www.ks.uiuc.edu/Research/vmd/. The plots of (d,e) are generated by gnuplot 5.0 software. URL link: http://www.gnuplot.info/.
