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 discontinu...

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Veröffentlicht in:	Physica Status Solidi (b) 2007-01, Vol.244 (1), p.110-115
Hauptverfasser:	Guerini, S., Lemos, V., Piquini, P., Coutinho, S. S.
Format:	Artikel
Sprache:	eng
Schlagworte:	61.46.Fg 61.50.Ks 62.50.+p 73.22.−f Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals Equations of state, phase equilibria, and phase transitions Exact sciences and technology Physics Specific phase transitions Structural transitions in nanoscale materials
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Beschreibung
Zusammenfassung:	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)
ISSN:	0370-1972 1521-3951
DOI:	10.1002/pssb.200672570