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Title: DFT study of Al doped armchair SWCNTs

Electronic properties of endohedrally doped armchair single-walled carbon nanotubes (SWCNTs) with a chain of six Al atoms have been studied using ab-initio density functional theory. We investigate the binding energy/atom, ionization potential, electron Affinity and Homo-Lumo gap of doped armchair SWNTs from (4,4) to (6,6) with two ends open. BE/dopant atom and ionization potential is maximum for (6, 6) doped armchair carbon nanotube; suggest that it is more stable than (4, 4) and (5, 5) doped tubes. HOMO - LUMO gap of Al doped arm chair carbon nanotubes decreases linearly with the increase in diameter of the tube. This shows that confinement induce a strong effect on electronic properties of doped tubes. These combined systems can be used for future nano electronics. The ab–initio calculations were performed with SIESTA code using generalized gradient approximation (GGA).
Authors:
 [1] ;  [2] ; ;  [3]
  1. Department of Applied Science, PEC, University of Technology, Chandigarh -160012 (India)
  2. Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab-152026 (India)
  3. Department of Physics, Panjab University, Chandigarh-160014 (India)
Publication Date:
OSTI Identifier:
22606344
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1731; Journal Issue: 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; APPROXIMATIONS; ARMS; ATOMS; BINDING ENERGY; CARBON NANOTUBES; COMPUTERIZED SIMULATION; DENSITY; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; IONIZATION POTENTIAL