Tubular form of aluminates with metallic conduction: Density-functional calculations

Abstract

Based on first-principles theoretical calculations, we propose a tubular structure of aluminates, which exhibit metallic conduction and are energetically stable in the form of AlO2, with fewer strain energies compared with MoS2 nanotubes with similar diameters. The stability of AlO2 nanotubes is also maintained with Li doping inside the tube cavity. For zigzag nanotubes with small diameters, more electron conduction occurs through the outer O shell with longer Al-O bonds, while the whole tube wall contributes to electron conduction for large diameter tubes or armchair tubes, which have similar inner and outer Al-O bond lengths. We suggest that conducting aluminate nanotubes can be promising materials for nanoscale electronic devices.