Are hemispherical caps of boron-nitride nanotubes possible?

Abstract

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.

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

Cited by in corpus (7)

• Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory
• Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages
• The vibrational stability and electronic structure of B80 fullerene-like cage
• Electronic structure of fullerene-like cages and finite nanotubes of aluminum nitride
• Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage
• The limitations of Slater's element-dependent exchange functional from analytic density functional theory
• On optimal values of alpha for the analytic Hartree-Fock-Slater method