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Magnetism of covalently functionalized carbon nanotubes
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) Spin polarized band structure and density of states for (a), (b) (5,5) and (c), (d) (10,0) SWNTs with a single adsorbate (per supercell) of different types chemisorbed to a carbon atom through a single C-C covalent bond. In panels (a) and (b), the blue (dark) and red (bright) lines denote the majority and minority spin bands, respectively. For clarity, the curves in panels (c) and (d) have been shifted and smoothed with a Lorentzian broadening of 0.12 eV. The Fermi energy is set to zero in all panels.

Image of FIG. 2.
FIG. 2.

(Color online) Isosurface for the magnetization density induced by some adsorbates at the SWNT surface: (a) Pmma and (b) Adenine group in a (10,0); (c) CH3 and (d) C6H4F in a (5,5). Majority and minority spin densities correspond, respectively, to light and dark surfaces, which alternate on the honeycomb lattice with long decaying order in all cases. The cutoff is at ±0.0133 e /bohr 3.

Image of FIG. 3.
FIG. 3.

(Color online) Variation of total energy with the H positions for the distinct magnetic solutions in the two graphitic sublattices (AA and AB) for (a) (5,5) and (b) (7,0) SWNTs. The empty and filled squares correspond to PAR spin solutions in AB and AA sublattices, respectively. The circles and triangles indicate the FM and AFM solutions, respectively, at the same sublattice.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Magnetism of covalently functionalized carbon nanotubes