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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.
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Handbook of Less-Common Nanostructures
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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.