https://doi.org/10.1140/epjb/e2004-00146-5
Theoretical study of Si impurities in BN nanotubes
1
Departamento de Física, Universidade Federal de Santa Maria,
97105-900, Santa Maria, RS, Brazil
2
Department of Chemistry and Biochemistry, Utah State University, Logan, Utah, 84322-0300, USA
Corresponding author: a ppiquini@smail.ufsm.br
Received:
9
December
2003
Published online:
28
May
2004
Density functional theory is employed to investigate the electronic and structural properties of substitutional Si impurities in a (10,0) BN nanotube. For the SiB case, the band structure shows a level centered on the Si atom crossing the Fermi energy and no net spin is found. The SiN introduces three localized exchange splitted Si levels in the gap. The formation energies show that the SiB is likely to be present at N-rich conditions.
PACS: 61.46.+w – Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 85.35.Kt – Nanotube devices
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
