1 research outputs found
Alkali Halide Nanotubes: Structure and Stability
Accurate density functional theory (DFT) and coupled-cluster
(CCSD)
calculations on a series of (LiF)<sub><i>n</i>=2,36</sub> neutral clusters suggest that nanotube structures with hexagonal
and octagonal transversal cross sections show stability equal to or
greater than that of the typical cubic form of large LiF crystals.
The nanotube stability was further corroborated by quantum dynamic
calculations at room temperature. The fact that stable nanotube structures
were also found for other alkali halides (e.g., NaCl and KBr) suggests
that this geometry may be widely implemented in material sciences