Investigation of (5, 0) carbon nanotube-like boron structures using density functional theory

The geometric and electronic properties of pure boron nanotubes containing 22, 42, or 62 atoms are studied using ab initio calculations. All are stable (5, 0) carbon nanotube-like and pucker-free structures with D5h symmetry. Their energetic stabilities are similar to the most stable B24 ring and better than the thinnest boron nanotubes. A B20 unit is found to be an embryo for building the present structures or longer boron nanotubes.