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A First-Principles Study of the Interactions of Fe Atom with Single-Wall Zigzag SiC Nanotubes

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Using ab initio calculations, we report here the geometric, electronic and magnetic properties of three different types of single wall zigzag SiC nanotubes interacting with Fe atom. Fe atom encapsulation and adsorption study in zigzag SiC nanotubes has been performed using hybrid density functional theory and a finite cluster approximation. A detailed comparison of the binding energies, equilibrium positions, Mulliken charges and spin magnetic moments of Fe atoms has been performed for three types of nanotubes including curvature effect. The electronic states, HOMO–LUMO gaps, and changes in gaps with respect to the bare nanotube gaps have been investigated as well. Our results show that the properties of SiC nanotubes can be modified by Fe atom encapsulation and adsorption. Binding energies of the encapsulated and adsorbed systems indicate that these structures are stable and show site dependence with some exceptions. Unlike armchair SiC nanotubes for both cases of interactions no significant band gap modification is observed for nanotubes with higher curvature. Band gap tailoring is feasible for nanotubes with higher diameter or smaller curvature upon Fe atom adsorption. This change in band gap has strong site dependence. All structures are found to have magnetic ground states with high magnetic moments indicating the possibility of them being used in spintronics applications.
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Document Type: Research Article

Publication date: 2009-01-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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