Zusammenfassung
Ab initio calculations were performed to study the structural
transformation on a boron nitride nanotubes bundle under pressure.
Several bundles of boron nitride nanotubes, disposed into a hexagonal
arrangement, were studied between which the (6,0) zigzag configuration
was chosen to be detailed here. Upon compression the hexagonal
arrangement as well as the circular cross section of the tubes were
preserved up to a critical pressure value. At this pressure value the
tubes deform to an oval cross section and the bundle shape diverge from
the original hexagonal symmetry. The percent difference volume suffers a
discontinuity with pressure demonstrating the discontinuous nature of
the structural transition. The energy gap undergoes a continuous
decrease up to the pressure of collapse of the tubes. The tunability of
the gap is a fundamental requirement for engineering electronic
nanodevices widening the perspectives for boron nitride nanotube
applications.
Nutzer