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A powerful technique is introduced for simulating mechanical andelectromechanical properties of one-dimensional nanostructures under arbitrarycombinations of bending, twisting, and stretching. The technique is based on anovel control of periodic symmetry, which eliminates artifacts due todeformation constraints and quantum finite-size effects, and allows transparentelectronic structure analysis. Via density-functional tight-bindingimplementation, the technique demonstrates its utility by predicting novelelectromechanical properties in carbon nanotubes and abrupt behavior in thestructural yielding of Au7 and MoS nanowires. The technique drives simulationsmarkedly closer to the realistic modeling of these slender nanostructures underexperimental conditions.

Quantum Simulations of One-Dimensional Nanostructures under Arbitrary Deformations