First principle study of unzipped boron nitride nanotubes

Systematic first principle calculations have been used to explain the dangling bonds behaviour in the rolling Up of a boron nitride nanoribbon (BNNR) to construct a single-walled boron nitride nanotube (BNNT). We found in armchair BNNR two degenerate dangling bonds split and move up to higher energies due to symmetry breaking of system. While in zigzag BNNR changing the topology of system does not affect on metallic features of the band structure, but in unzipped BNNT case a metallic-semimetallic phase transition Occurs. Considering the width dependent electronic properties of hydrogen passivated armchair BNNRs, exhibit zigzag behaviour of energy gap in agreement with previous results. (C) 2009 Elsevier B.V. All rights reserved.