Quantum Simulations of One-Dimensional Nanostructures under Arbitrary Deformations

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 a novel 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 novel electromechanical properties in carbon nanotubes and abrupt behavior in the structural yielding of Au7 and MoS nanowires. The technique drives simulations markedly closer to the realistic modeling of these slender nanostructures under experimental conditions.