Selenium Nanostructures Adsorbed on Carbon Nanotubes: A DFT Investigation
This work reports a first principles investigation of Se nanostructures adsorbed on single-walled carbon nanotubes (SWNTs). The structural and electronic properties of Se monomers, dimmers, trimmers and wires interacting with the semiconductor (8, 0) SWNT are evaluated using density
functional simulations. It is observed the tendency of Se atoms to form clusters due to the preference for Se–Se bonds compared with Se–C ones, when adsorbed on the SWNT surface. The electronic properties are associated with the Se nanostructure configurations on the SWNT surface
resulting in a semiconductor or a metallic system. These results corroborate the experimental reports about the Se nanostructures on carbon nanotubes.
Keywords: AB INITIO; CARBON NANOTUBES; ELECTRONIC PROPERTIES; SELENIUM
Document Type: Research Article
Publication date: 01 September 2011
- 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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