Energetic and electronic properties of BN nanotube bundle under pressure

Ab initio calculations were performed to study the structural transformation on boron nitride nanotubes bundles under pressure. The (16, 0) zigzag tube circular cross section was observed to suffer an oval deformation. The onset of this transformation was determined as 1 GPa, by observing discontinuous changes in the percent relative volume, and a center to center tube distance. The cohesive energy at the critical point was obtained. The band structure indicates the electronic properties to be preserved through the transition. (C) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.