Are hemispherical caps of boron-nitride nanotubes possible?

Details Are hemispherical caps of boron-nitride nanotubes possible? Are hemispherical caps of boron-nitride nanotubes possible?

2004-02-19

arxiv.org/abs/physics/0402103v1

Chemical Physics Letters 386, 403 (2004).

Physics

Atomic and Molecular Clusters

Uses elsart.cls (Elsevier Science), (Better pictures can be obtained from authors); Manuscript to appear in Chemical Physics L

Scientific paper

10.1016/j.cplett.2004.01.094

We report all-electron, density-functional calculations with large Gaussian polarization basis set of the recently synthesized octahedral B24N24 cage that is perfectly round by symmetry, and boron-nitride (BN) clusters that its existence might suggest. We consider whether it is energetically possible that the two halves of this round cage could cap the BN nanotubes, modeled by B28N28 and B32N32. The energetics show that BN nanotubes with such round caps, are only slightly less favorable than the BN clusters containing six squares as the only defects in the otherwise perfect hexagonal lattice. A larger B96N96 octahedral cage formed from B24N24 by adding sufficient hexagons to isolate all squares is not very favorable energetically. The squares protrude noticeably from its otherwise round surface.

Affiliated with

Also associated with

No associations

Rating

Are hemispherical caps of boron-nitride nanotubes possible? does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Are hemispherical caps of boron-nitride nanotubes possible?, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Are hemispherical caps of boron-nitride nanotubes possible? will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-214328