Chemical Physics Letters, Vol.474, No.4-6, 311-314, 2009
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 D-5h symmetry. Their energetic stabilities are similar to the most stable B-24 ring and better than the thinnest boron nanotubes. A B-20 unit is found to be an embryo for building the present structures or longer boron nanotubes. (C) 2009 Elsevier B.V. All rights reserved.