Quantum Simulations of One-Dimensional Nanostructures under Arbitrary Deformations

A powerful technique is discussed for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching.[1] The technique is based on an unconventional control of periodic symmetry[2], 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 nonlinear electromechanical properties in carbon nanotubes and abrupt behavior in the structural yielding of Au$_{\mathrm{7}}$ and Mo$_{\mathrm{6}}$S$_{\mathrm{6}}$ nanowires. The technique drives simulations closer to more realistic modeling of slender one-dimensional nanostructures under experimental conditions. [1] P. Koskinen Phys. Rev. Applied 6, 034014 (2016) [2] P. Koskinen and O. O. Kit Phys. Rev. Lett. 105, 106401 (2010)