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Energetic and electronic properties of BN nanotube bundle under pressure
Author(s) -
Guerini S.,
Lemos V.,
Piquini P.,
Coutinho S. S.
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200672570
Subject(s) - zigzag , boron nitride , nanotube , materials science , ab initio , deformation (meteorology) , condensed matter physics , tube (container) , bundle , composite material , geometry , chemistry , carbon nanotube , physics , mathematics , organic chemistry
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. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)