The Electronic Structure of Nonpolyhex Carbon Nanotubes

Abstract

Generalizing the folding method to any periodic two-dimensional planar carbon structures we have calculated the corresponding electronic structures in the framework of the one orbital one site tight-binding (BlochHückel) method by solving the eigenvalue problems in a numerical way. We discussed the metallic or the nonmetallic behavior of the nanotubes by applying the folding vectors of parameters (m, n). We extended the topological coordinate method to two-dimensional periodic planar structures as well. Nearly regular hexagonal, pentagonal, and heptagonal polygons were obtained. The curvatures of the final relaxed structures can be read from the sizes of the polygons. Thus relying only on the topological information we could describe the shape of the tubular structures and their conductivity behaviors.

Geometric and electronic structure of carbon nanotube junctions obtained by intersection of cylinders

“…In our case nanotube 1 of 16 nm length has 2912 atoms and nanotube 2 of 11 nm length is constructed from 1400 atoms. Using the one orbital one site tight-binding approximation with β = -2.5 eV [21] we have calculated the total electronic Density of States (DOS) for these finite nanotubes. Contrary to the fact that nanotube 1 is semiconductor we obtained a peak at the Fermi level (Fig.…”

Calculation of curvature effects and hybridization in zigzag carbon nanotubes

“…Each unit cell contains r = 2 atoms at relative positions of ( a 1 + a 2 )/3 and 2( a 1 + a 2 )/3. Using the lattice translation vector t = t 1 a 1 + t 2 a 2 we can describe the hexagonal lattice with the integers t 1 and t 2 14, 15. The ( m , n ) single wall carbon nanotube is specified by the chiral vector C h = m a 1 + n a 2 , where the perimeter of the nanotube equals to the length of C h .…”

Third Neighbor Analytic Tight-Binding Solutions for Electronic Structure of Carbon Nanosystems

“…[16]. Although from theoretical point of view the construction of nanotubes is rather simple but the generation of tori, helices and nanotube junctions is a challenging problem [17][18][19][20][21][22][23][24][25][26][27][28]. The complication comes from the fact that these structures contain pentagonal, heptagonal or other nonhexagonal faces.…”