6533b831fe1ef96bd129992d
RESEARCH PRODUCT
Quantum Simulations of One-Dimensional Nanostructures under Arbitrary Deformations
Pekka Koskinensubject
Symmetry operationNanostructurearbitrary deformationsta221NanowireGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyBending01 natural sciencesImaging phantomCondensed Matter::Materials SciencenanorakenteetQuantum mechanicsnanostructures0103 physical sciencesMesoscale and Nanoscale Physics (cond-mat.mes-hall)010306 general physicsQuantumPhysicsCondensed Matter - Materials Scienceta114Condensed Matter - Mesoscale and Nanoscale PhysicsMaterials Science (cond-mat.mtrl-sci)quantum simulations021001 nanoscience & nanotechnology0210 nano-technologydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-09-27 |