Figure 1
From: Molecular dynamics study of lithium intercalation into –OH functionalized carbon nanotube bundle
Initial conformation of the unit cell for ab initio MD simulations. The lithium and hydrogen atoms are shown in orange and light gray, respectively; the carbon atoms are displayed in dark gray; and the oxygen atoms are in red. (a) and (b) are the –OH functionalized CNT with four and ten lithium atoms placed upon each end of the CNT, respectively. (a,b) Top view; (c) side view. The symbol O indicates the origin of the coordinates. The radial distance between the lithium atoms from the central axis of the nanotube is denoted by the symbol r used together with the black arrow. The pictures are generated by VMD 1.8.3 software. URL link: http://www.ks.uiuc.edu/Research/vmd/.
