Quantum Simulations of One-Dimensional Nanostructures under Arbitrary Deformations

Abstract

A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on an unconventional control of periodic symmetry which eliminates artifacts due to deformation constraints and quantum finite-size effects and allows transparent electronic-structure analysis. Via density-functional tight-binding implementation, the technique demonstrates its utility by predicting nonlinear electromechanical properties in carbon nanotubes and abrupt behavior in the structural yielding of Au7 and Mo6S6 nanowires. The technique drives simulations markedly closer to the realistic modeling of these slender nanostructures under experimental conditions.