Chemical Physics Letters, Vol.389, No.1-3, 160-164, 2004
Strain energy and thermal stability of single-walled aluminum nitride nanotubes from first-principles calculations
We study the strain energy and stability of single-walled aluminum nitride nanotubes (SWAINNTs) using density functional calculations. We find that SWAINNTs have strain energy higher than 0.68 eV/atom relative to AIN cubic materials. The energy cost required in order to wrap up an AIN graphitic sheet in to a tube is lower than that required to form BN, GaN and carbon nanotubes with similar diameters from their corresponding graphitic sheets. Our simulations also reveal that SWAINNTs once synthesized can stably exist at room temperature, and start to melt when temperature is higher than 600 K. (C) 2004 Elsevier B.V. All rights reserved.