An interesting point to raise about the advantages of the tight-binding model is the fact that differently from the Dirac model, it is not essential to define two sublattices (A and B). #ACY-1215 price randurls[1|1|,|CHEM1|]# For nanocones, this is a relevant point since for odd number of pentagons it is not possible to define the A/B sublattices. The total number N C of carbon atoms in a cone structure may be estimated by dividing the cone surface area by half of the hexagonal cell’s surface, (1) where the disclination number n w corresponds to the integer number of π/3 wedge sections suppressed from the disk structure and

r D is the cone generatrix (see Figure 1). The nanocone disclination angle is given by n w π/3. For example, for n w =1 and r D =1 μm, the CNC has ≈108 atoms. By extracting an integer AZD1390 supplier number n w of π/3 sections from a carbon disk (cf. Figure 1), it is possible to construct up to five different closed cones. For n w =1, the cone angle is 2θ 1=112.9°, corresponding to the flattest possible cone. In this case, h/r C =0.66 and h/r D =0.55. Figure 1 Geometry elements. (Color online) Pictorial view of (a) a carbon disk composed of six wedge sections of angle π/3, then (b) the removal of a wedge sections from the disk, and (c) by folding, it is constructed as a cone. Geometrical elements: generatrix

r D , height h c , base radius r c , and apex opening angle 2θ, where sinθ=1−n w /6. In this work, finite-size systems (from 200 up to 5,000 atoms) are studied by performing direct diagonalizations of the stationary wave equation in the framework of a first-neighbor tight-binding approach. Each carbon atom

has three nearest neighbors, except the border atoms for which dangling bonds are present. The overlap integral s is considered different from zero. As we will show later, this has important effects on the cone energy spectrum. It is important to mention that relaxation mechanisms of the nanocone lattice are not explicitly included in the theoretical calculation. However, some stability criteria were adopted: (1) adjacent pentagonal defects are forbidden; (2) carbon atoms at the edges must have two next neighbors at least; (3) once the number of defects is chosen, the structures should exhibit the Lumacaftor clinical trial higher allowed symmetry (D6h group for the disk, D5 for the one-pentagon nanocone, and D2 for the nanocone with two pentagon defects). On the other hand, a statistical model to examine the feasibility and stability of nanocones has recently been reported [18]. Combined with classical molecular dynamics simulations and ab initio calculations, the results show that different nanocones can be obtained. An important result is that a small cone (consisting of only 70 atoms) is found to be quite stable at room temperature. One should remark that the nanosystems studied in the present work are composed with more than 5,000 atoms and an analysis based on ab initio methods of molecular dynamics should be prohibited.