Progressive structural and electronic properties of nano-structured carbon atomic chains
Usanmaz, D; Srivastava, GP
Date: 21 May 2013
Article
Journal
Journal of Applied Physics
Publisher
American Institute of Physics (AIP)
Publisher DOI
Abstract
Ab initio calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons (Na-AGNR) of dimer line numbers Na = 4 and 5. We have ...
Ab initio calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons (Na-AGNR) of dimer line numbers Na = 4 and 5. We have considered chains of several lengths (n = 4-9 atoms) and with different forms of attachment with the AGNRs. It is found that odd-numbered chains are metallic in nature, with chemical bonding more like ⋯ C=C=C=C ⋯ (as in cumulene). Even numbered chains show semiconductor structure when held between 4-AGNR and semi-metallic nature when held between 5-AGNR, in both cases characterized by chemical bonding more like ⋯ C-C=C=C=C ⋯ (as in polyyne). © 2013 AIP Publishing LLC.
Physics and Astronomy
Faculty of Environment, Science and Economy
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