By Stefano Bianco (ed.)
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Extra info for CARBON NANOTUBES - FROM RESEARCH TO APPLICATIONS
S. (2009). Hydrogen adsorption on nitrogen-doped carbon xerogels. 4, (April 2009), pp. ; Łukaszewicz, J. & Leszczynski, J. (2007). Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3,3) and (4,4) single-walled carbon nanotubes: a theoretical study. 12, (October 2007), pp. ; Yakunchikov, A. & Li, F. (2011), Simulation of hydrogen adsorption in carbon nanotube arrays. 7-8, (April-May 2011), pp. ; Yang, W. G. (1988), Development of the colle-salvetti correlation-energy formula into a functional of the electron-density.
The cross-section of the CNT is distorted and formed to nearly triangular shape by the N doping that can be seen from Figure 1(b). 55 Å on the open-edge of the CNT, reducing the dangling bonds of the carbon atoms on the open-edge and forming in more stable sp2 hybridization. The effective charge (Bader charge) and the charge transfer of the N and C atoms in the doped CNT were also calculated. 0. 3 electrons to the N atom. 1 electrons. 1 electrons to the N atom can be attributed to the second nearest neighboring C atoms or to the computational uncertainty.
64 Å, respectively. The dioxygen absorbed on the Pauling site obtained partial electrons from carbon-nitrogen complex. 24, respectively. 9 after the dioxygen adsorption, which is not much different from that before the dioxygen adsorption. The electrons obtained by the dioxygen are mainly transferred from the neighboring carbon atoms. 53 eV/atom. 027 µB. 5 µB before the dioxygen adsorption. The nitrogen atom still has no noticeable magnetic moment. (a) (b) (c) (d) Fig. 2. (a) Side and (b) top views of the dioxygen O2 adsorbed onto a nitrogen-carbon complex site of the short CNT (Pauling model).