On the electronic and geometric structures of armchair GeC nanotubes: a hybrid density functional study.

Ab initio calculations within the framework of hybrid density functional theory and the finite cluster approximation have been performed for the electronic and geometric structures of three different types of armchair germanium carbide nanotube, from (3, 3) to (11, 11). Full geometry and spin optimizations with unrestricted symmetry have been performed. Physically pertinent quantities of interest such as the cohesive energies, band gaps, radial buckling, density of states, dipole moments, and Mulliken charge distributions have been investigated in detail for all nanotubes. For type I nanotubes, the largest cohesive energy obtained is 4.092 eV/atom, whereas for type II and type III nanotubes, the values are 3.987 eV/atom and 3.968 eV/atom, respectively. For optimized type I nanotubes, Ge atoms moved toward the tube axis and C atoms moved in the opposite direction after relaxation, opposite to the trends observed in types II and III. The band gaps for type I nanotubes are larger than the bulk 3C-GeC gap, varying between 2.666 and 3.016 eV, while type II and type III nanotubes have significantly lower band gaps, with all nanotubes being semiconducting in nature. Mulliken charge analysis indicates primarily ionic behavior for type I GeC nanotubes and a mixed ionic with covalent behavior for the other two types. None of the tubes appear to be magnetic. Applications in the field of nano-optoelectronic devices, molecular electronics, and band gap engineering are envisioned for GeC nanotubes.