Graphene electronic structures

Boukhvalov, D. W., Katsnelson, M. I., Lichtenstein, A. I. (2008). Hydrogen on graphene Electronic structure, total energy, structural distortions and... 

Boukhvalov DW, Katsnelson MI, Lichtenstein AI. Hydrogen on graphene electronic structure, total energy, structural distortions and magnetism from first-principles calculations. Phys Rev B 2008 77 035427/l-6. 

Structurally, carbon nanotubes of small diameter are examples of a onedimensional periodic structure along the nanotube axis. In single wall carbon nanotubes, confinement of the stnreture in the radial direction is provided by the monolayer thickness of the nanotube in the radial direction. Circumferentially, the periodic boundary condition applies to the enlarged unit cell that is formed in real space. The application of this periodic boundary condition to the graphene electronic states leads to the prediction of a remarkable electronic structure for carbon nanotubes of small diameter. We first present... 

These surprising results can be understood on the basis of the electronic structure of a graphene sheet which is found to be a zero gap semiconductor [177] with bonding and antibonding tt bands that are degenerate at the TsT-point (zone corner) of the hexagonal 2D Brillouin zone. The periodic boundary... 

The optimised interlayer distance of a concentric bilayered CNT by density-functional theory treatment was calculated to be 3.39 A [23] compared with the experimental value of 3.4 A [24]. Modification of the electronic structure (especially metallic state) due to the inner tube has been examined for two kinds of models of concentric bilayered CNT, (5, 5)-(10, 10) and (9, 0)-(18, 0), in the framework of the Huckel-type treatment [25]. The stacked layer patterns considered are illustrated in Fig. 8. It has been predicted that metallic property would not change within this stacking mode due to symmetry reason, which is almost similar to the case in the interlayer interaction of two graphene sheets [26]. Moreover, in the three-dimensional graphite, the interlayer distance of which is 3.35 A [27], there is only a slight overlapping (0.03-0.04 eV) of the HO and the LU bands at the Fermi level of a sheet of graphite plane [28,29],... 

Noncovalent functionalization of graphene is important, as it does not affect the electronic structure and planarity of this 2D material. Stable aqueous dispersions of polymer-coated graphitic nanoplatelets can be prepared through an exfoliation and... 

Mkhoyan KA, Contryman AW, SiicoxJ, Stewart DA, Eda G, Mattevi C, Miller S, Chhowalla M, Atomic and electronic structure of graphene-oxide, Nano Lett., 2009, 9,1058 1063. 

Saito R, Fujita M, DresseUiaus G et al (1992) Electronic structure of chiral graphene tubules. Appl Phys Lett 60 2204... 

Partoens B, Peeters F (2006) From graphene to graphite electronic structure around the K point. Phys Rev B 74 075404... 

Enoki T, Kobayashi Y, Eukui K (2007) Electronic structures of graphene edges and nanographene. Int Rev Phys Chem 26 609-645... 

FIGURE 6.1 The electronic structures of graphene (a), graphite (b), donor-GICs (c), and acceptor-GICs (d), where D(E) is the density of states and EF the Fermi energy. 

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