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 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.

9 pages, 8 figures, 1 video

References in corpus (12)

• Size, Shape and Low Energy Electronic Structure of Carbon Nanotubes
• Density-functional tight-binding for beginners
• Electromechanics in MoS2 and WS2: nanotubes vs. monolayers
• Approximate Modeling of Spherical Membrane
• Twisting Graphene Nanoribbons into Carbon Nanotubes
• Electromechanics of Twisted Graphene Nanoribbons
• Structural, chemical and dynamical trends in graphene grain boundaries
• Efficient approach for simulating distorted materials
• Graphene nanoribbons subject to gentle bends
• Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation
• Effects of Bending on Raman-active Vibration Modes of Carbon Nanotubes
• Electronic and optical trends in carbon nanotubes under pure bending

Cited by in corpus (4)

• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• Optically Forged Diffraction-Unlimited Ripples in Graphene
• Rippling of two-dimensional materials by line defects
• Limits of Lateral Expansion in Two-Dimensional Materials with Line Defects