Eur. Phys. J. B 67, 519-525 (2009)
https://doi.org/10.1140/epjb/e2009-00038-2

Atomic and electronic structure of single-walled BN nanotubes containing N vacancies as well as C and O substitutes of N atoms

¹ Institute of Solid State Physics, University of Latvia, Kengaraga Str. 8, 1063 Riga, Latvia
² Materials Research Center, Northwestern University, 2145 Sheridan Rd., 60208, Evanston, IL, USA
³ Laboratori Nazionali di Frascati, Istituto Nazionale di Fisica Nucleare, Via E. Fermi 40, 00044 Frascati (Rome), Italy
⁴ Lehrstuhl für Theoretische Chemie, Universität Duisburg-Essen, Universitätsstr. 5, 45141 Essen, Germany

Corresponding author: ^a stefano.bellucci@lnf.infn.it

Received: 26 September 2008
Revised: 5 December 2008
Published online: 10 February 2009

Abstract

Defective single-walled BN nanotubes of armchair- and zigzag-type chiralities with uniform diameter can be simulated using a total geometry optimization for the 1D-periodic model. For calculations, we have applied the formalism of localized Gaussian-type atomic functions using the Hamiltonian containing hybrid (DFT+HF) non-local exchange-correlation functional B3PW as implemented in CRYSTAL code. Single N vacancy as well as C and O substitutes of N atom cause an appearance of the energy levels inside the BN NT band gap accompanied by relaxation of the nearest atomic spheres closest to the point defect and electronic charge redistribution around it.