Handbook of Less-Common Nanostructures

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Using first-principles plane wave calculations within the DFT method, Topsakal et al. In particular, when H-saturated holes are introduced into the GNT, the band structure is modified dramatically altering in return the electronic and magnetic properties. Similarly, vacancies and divacancies induce metallization and magnetization in nonmagnetic semiconducting nanoribbons due to the spin polarization of local defect states.

Antiferromagnetic ground state of semiconducting zigzag ribbons can change to ferrimagnetic state upon creation of vacancy defects. In this study, the changes in electronic properties are studied as a function of the location and the geometry of the vacancies in different types of armchair GNRs. Due to the spin polarization of localized states and their interaction with edge states, magnetization may be introduced into the GNRs.

Some of the representative results of this work are displayed in Fig. Magnetic properties of graphene show a sensitive dependence on single-atom defects; defect concentration and packing play an important role in magnetism. Singh and Kroll investigated the magnetism in graphene due to single-atom defects by using spin-polarized density functional theory calculations. Interestingly, they find that while the magnetic moment per defect due to substitutional atoms and vacancies depends on the defect density, it is independent of defect density for adatoms.

The graphene sheet with B adatoms is found to be nonmagnetic, but with C and N adatoms, it is magnetic. The adatom defects cause a distortion of the graphene sheet in their vicinity. The distortion in graphene due to C and N adatoms is significant, while the distortion due to B adatoms is very small. The vacancy and substitutional atom B, N defects in graphene are planar in the sense that there is in-plane displacement of C atoms near the vacancy and substitutional defects. Upon relaxation the displacement of C atoms and the formation of pentagons near the vacancy site due to Jahn—Teller distortion depend upon the density and packing geometry of vacancies Singh and Kroll The defect models considered by Singh and Kroll are shown in Fig.

Water and gas molecules adsorbed on nanoscale graphene play the role of defects which facilitate the tunability of the band gap and allow one to control the magnetic ordering of localized states at the edges Berashevich and Chakraborty This breaks the symmetry that results in the opening of a large gap. The efficiency of the wavefunction displacement depends strongly on the type of molecules adsorbed on graphene Berashevich and Chakraborty The influence of adsorption of water on the electronic and magnetic properties of graphene is based on calculation of the spin-polarized density functional theory, and the results of the calculations are depicted in Fig.

Amorim, R. Divacancies in graphene and carbon nanotubes. Nano Letters, 7 , CrossRef Google Scholar. Anagnostatos, G. Magic numbers in small clusters of rare-gas and alkali atoms. Physics Letters A, , Andzelm, J. Nanotube-based gas sensors — Role of structural defects. Chemical Physics Letters, , Arantes, J. Theoretical investigations of Ge nanowires grown along the [] and [] directions. Nanotechnology, 18 , Areshkin, D. Ballistic transport in graphene nanostrips in the presence of disorder: Importance of edge effects.

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The physics of simple metal clusters: Self-consistent jellium model and semiclassical approaches. Reviews of Modern Physics, 65 , Brenner, D. Relationship between the embedded-atom method and Tersoff potentials. Physical Review Letters, 63 , Briere, T. Atomic structures and magnetic behavior of Mn clusters.

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Physical Review B, 66 , Bromley, S. Columnar-to-disk structural transition in nanoscale SiO 2 N Clusters. Physical Review Letters, 95 , Bruno, M. First-principles optical properties of silicon and germanium nanowires. Surface Science, , Bulusu, S. Search for global minimum geometries for medium sized germanium clusters: Ge 12 -Ge Journal of Chemical Physics, , Catlow, C. Modelling nano-clusters and nucleation. Physical Chemistry Chemical Physics, 12 , Chan, T. Chen, Y. Electron transport of L-shaped graphene nanoribbons.

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Physical Review B, 68 , Lead clusters: Different potentials, different structures. Computational Materials Science, 35 , Structural transitions and global minima of sodium chloride clusters. Physical Review B, 59 , Du, J. Journal of Physics D, 43 , Dugan, N. Stability analysis of graphene nanoribbons by molecular dynamics simulations. Physica Status Solidi B, , Genetic algorithms in application to the geometry optimization of nanoparticles. Algorithms, 2 , Enoki, T. The edge state of nanographene and the magnetism of the edge-state spins. Solid State Communications, , Enyashin, A.

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IX, pp. Singapore: World Scientific. Structural and electronic properties of single-wall BN nanotubes. Does tubular structure of carbon form only from graphene sheet? Physica E, 25 , Structural and electronic properties of single-wall ZnO nanotubes. Physica E, 28 , Application of genetic algorithms to geometry optimization of microclusters: A comparative study of empirical potential energy functions for silicon.

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Spin and band-gap engineering in doped graphene nanoribbons. Gunlycke, D. Altering low-bias transport in zigzag-edge graphene nanostrips with edge chemistry. Applied Physics Letters, 91 , Haberland, H.

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Clusters of atoms and molecules. Berlin: Springer. Google Scholar. Halicioglu, T.

(ebook) Handbook of Less-Common Nanostructures

Physics of microclusters. Reports on Progress in Physics, 51 , Han, M. Energy band-gap engineering of graphene nanoribbons. Physical Review Letters, 98 , Hartke, B. Structural transitions in clusters. Angewandte Chemie International Ed. Hestenes, M. Methods of conjugate gradients for solving linear systems. Journal of Research of the National Bureau of Standards, 49 , Hsu, P. Structures of bimetallic clusters. Hu, J. A study of the size-dependent elastic properties of ZnO nanowires and nanotubes. Nanotechnology, 19 , Huda, M. Physical Review B, 74 , Hyun, J. Nanowire heterostructures.

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Handbook of Less-Common Nanostructures

Lau, K. First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron. Law, M. Semiconductor nanowires and nanotubes. Annual Review of Materials Research, 34 , Lee, B. Lennard-Jones, J. Proceedings of the Physical Society, 43 , Li, F. Ab initio calculations on the magnetic properties of hydrogenated boron nitride nanotubes. Journal of Physical Chemistry C, , Li, Z. Dirac charge dynamics in graphene by infrared spectroscopy. Nature Physics, 4 , Liang, H. Axial-strain-induced torsion in single-walled carbon nanotubes.

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Journal of Physical Chemistry B, , Payne, F. Magnetism and magnetic isomers in free chromium clusters. Pedersen, T. Optical properties of graphene antidot lattices. However, recent research However, recent research has led to the discovery of other, less-common nanoforms, which often serve as building blocks for more complex structures.

In an effort to organize the field, the Handbook of Less-Common Nanostructures presents an informal classification based mainly on the less-common nanostructures.