3,336 research outputs found

    The electronic and magnetic properties of carbon nanotubes interacting with iron atoms

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    We investigate electronic and magnetic properties of carbon nanotubes interacting with Fe atoms through first-principles theoretical calculations. For a single Fe atom on the tube surface, due to the curvature effect, there exists a difference in effective coordination number between inside and outside of the nanotube, and a complete promotion of 4s electrons into 3d orbitals occurs inside the nanotube. When Fe atoms are encapsulated in the form of nanowires inside the nanotube, their magnetic properties strongly depend on wire thickness. For thin nanowires with very weak interactions between Fe and C atoms, magnetic moments are similar to those for their free-standing nanowires, and electron conduction mostly occurs through the wires well protected from oxidation. On the other hand, the magnetic moments of thicker nanowires are greatly reduced. (c) 2005 Elsevier B.V. All rights reserved

    A FIRST-PRINCIPLES STUDY OF LI-METAL ADSORPTION ON A SI(100) SURFACE

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    We present the results of self-consistent ab initio pseudopotential calculations for the equilibrium structure of Li adsorbed Si(100) surfaces. The stable adsorption sites ale determined for a wide range of Li coverage (Theta=1/2-2). At half-monolayer coverage, the 2x2 structure with Li atoms occupied at the interdimer bridge sites is found to be most stable, while at one-monolayer coverage Li atoms are adsorbed at both the pedestal and cave sites, exhibiting a 2x1 structure where the Si dimers are symmetric. At Theta=2, we find the most stable phase to be the 1x1 structure, which is formed by breaking all the Si dimers of the substrate. From the calculated formation energies, we suggest that the saturation coverage is Theta=2
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