Abstract
We report a density functional study of alternate fullerenelike cage structures and finite closed, capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as , , , , , and . The structure optimization and calculation of the electronic structure, vertical ionization potential, and the electron affinity are performed at the all-electron level by the analytic Slater-Roothaan method, using a polarized Gaussian basis set of double zeta quality. All structures are energetically stable with binding energy of about per AlN pair. For the larger , the fullerenelike cage is energetically less favorable than the two-shell cluster that has as an inner shell. The vertical ionization potential and the electronic affinity are in the range and , respectively. The binding energy shows systematic increase with increase in the length of the (4,4) nanotube. The energy band gap, determined using the method, shows that these structures are characterized by a fairly large band gap of about , which is, however, smaller than the gap for the corresponding boron nitride structures.
- Received 19 March 2005
DOI:https://doi.org/10.1103/PhysRevB.72.045439
©2005 American Physical Society