1. Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures.
- Author
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Fedorov, A. S., Popov, Z. I., Kuzubov, A. A., and Visotin, M. A.
- Subjects
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GRAPHENE , *ELECTRONIC band structure , *DENSITY functional theory , *NANOPARTICLES , *DISPERSION (Chemistry) - Abstract
A new family of planar nanostructures having graphene-like electronic band structure is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight-binding model, it was shown that graphene-like planar structures, consisting of identical nanoparticles with relatively weak contacts between them, should have an electronic band structure with Dirac cones. Two such structures, consisting of 71- or 114-silicon atom nanoparticles, were investigated by DFT using VASP software package. The band-structure calculations show the presence of Dirac cones with electron group velocity equal to 1.05 × 105 and 0.53 × 105 m/s, respectively. By generalizing the theory, a new family of 3D structures having intersecting areas with linear dispersion in the band structures was derived. As an example, the band structure of identical 25-atom silicon nanoclusters arranged in a simple cubic lattice was calculated. It was shown that the band structure has features similar to the Dirac cones. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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