Bond order effects in electromechanical actuation of armchair single-walled carbon nanotubes.

In this paper we first use ab initio simulations to study the strains induced by charging an armchair (5,5) carbon nanotube (CNT) segment. The observed behavior is far from a monotonic expansion that one might have expected from a classical point of view. Subsequently a new method is proposed to predict the nonelectrostatic part of the electromechanical actuation response of the nanotube based on the spatial distribution of its molecular orbitals.

Electromechanical actuation of single-walled carbon nanotubes: an ab initio study.

The mechanical actuation of a (5, 5) single-walled carbon nanotube as a result of added charge is simulated using first-principles calculations. It is observed that while both positive and negative charging tend to expand the nanotube in the axial direction for most levels of charge, radial actuation is less even and symmetric with respect to charge. The spin distribution of the additional charges is investigated, and it is predicted that in some cases unpaired spin configurations are energetically favourable, significantly affecting actuation strains.