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Magnetic Property of OH-Functionalized Single-Wall Carbon Nanotubes

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Abstract:

The ab initio spin density functional theory is applied to study the magnetism of OH-functionalized single-wall carbon nanotube (SWCNT). It is noticed the particular systems, where the two functional OH group are close to each other, carry a net magnetic moment in the ground state, which increases with the decrease of the tube–tube distance. The possible mechanism for the magnetism of OH-functionalized SWCNT is the electron–electron interactions induced by the flat bands near the Fermi level.

Keywords: FIRST-PRINCIPLES CALCULATIONS; MAGNETIC PROPERTIES; OH-FUNCTIONALIZED CARBON NANOTUBES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.1125

Publication date: November 1, 2008

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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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