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Title: Ab initio study of nitrogen-multisubstituted neutral and positively charged C{sub 20} fullerene

Ab initio investigation of structural and electronic properties of Nitrogen doped fullerenes, obtained from C{sub 20} by replacing up to 10 C atoms with N atoms, are studied by means of first principals density functional theory calculations using numerical orbitals as basis sets. We have obtained the ground state structures for C{sub 20−n}N{sub n} for n=1-10. While substituting nitrogen atoms, we cannot substitute more than 9 nitrogen atoms. Nitrogen doping in C20 shows a significant change in density of states. For a better comparison with experimental measurements, we have also considered some positively charged ions and report the differences between properties of these ions and the corresponding neutral molecules.
Authors:
 [1] ;  [2]
  1. Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab-141002 (India)
  2. Department of Physics, Panjab University, Chandigarh-160014 (India)
Publication Date:
OSTI Identifier:
22269515
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 74 ATOMIC AND MOLECULAR PHYSICS; ATOMS; CATIONS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; ENERGY-LEVEL DENSITY; FULLERENES; GROUND STATES; MOLECULAR CLUSTERS; MOLECULES; NITROGEN