Research Article

Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms

Figure 6

Band structures of TMs adsorbed on (5, 5) armchair CNxNT with 3 NV defect. The Fermi level is set as zero and plotted with a line. The blue and red plots denote alpha and beta band structures, respectively. Only one part indicates that this system is nonmagnetic. Energies at the vertical axis are at arbitrary units.
104891.fig.006a
(a) Pure (5, 5)
104891.fig.006b
(b) C99N1
104891.fig.006c
(c) C98N2
104891.fig.006d
(d) 3NV-CNxNT
104891.fig.006e
(e) Sc/3NV
104891.fig.006f
(f) Ti/3NV
104891.fig.006g
(g) V/3NV
104891.fig.006h
(h) Cr/3NV
104891.fig.006i
(i) Mn/3NV
104891.fig.006j
(j) Fe/3NV
104891.fig.006k
(k) Co/3NV
104891.fig.006l
(l) Ni/3NV
104891.fig.006m
(m) Cu/3NV
104891.fig.006n
(n) Zn/3NV
104891.fig.006o
(o) Pd/3NV
104891.fig.006p
(p) Ag/3NV
104891.fig.006q
(q) Pt/3NV
104891.fig.006r
(r) Au/3NV