Curvature effects on vacancies in nanotubes Available to Purchase

Vacancies have a strong impact on the properties of nanotubes. We have therefore performed density‐functional calculations for achiral single‐wall nanotubes(CNTs) with single vacancies. Our calculations show that the curvature in the CNTs facilitates the relaxation leading to a local contraction. The vacancies prefer to align along the tube axis and the formation energy decrease with increasing curvature. The local magnetic moment at the vacancy disappears and the local charging decreases as the diameter of the nanotube gets smaller.