Contrast in the electronic and magnetic properties of doped carbon and boron nitride nanotubes: a first-principles study

Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2008) Contrast in the electronic and magnetic properties of doped carbon and boron nitride nanotubes: a first-principles study Journal of Physical Chemistry C, 112 (10). pp. 3464-3472. ISSN 1932-7447

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp072340d

Related URL: http://dx.doi.org/10.1021/jp072340d

Abstract

We determine atomic and electronic structures of boron- and/or nitrogen-doped carbon nanotubes (CNTs) and carbon-doped boron nitride nanotubes (BN-NTs) of armchair and zigzag types using first-principles pseudopotential-based density functional theory calculations. For comparison, we also determine the atomic and electronic structures of two-dimensional honeycomb lattices of carbon (graphene) and boron nitride. Although carbon doping at either the B or N site in BN-NTs results in anti-ferromagnetically ordered semiconducting state, B or N doping in CNTs gives a simple shift in the Fermi energy and a nonmagnetic state.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:59379
Deposited On:06 Sep 2011 05:32
Last Modified:06 Sep 2011 05:32

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