Concurrent quantum/continuum coupling analysis of nanostructures Original Research Article

A general multiscale computational framework that concurrently couples the quantum-mechanical model with the continuum model is developed. This approach is then used to study the electronic properties of single-walled carbon nanotubes (CNTs) influenced by geometry and deformation. The electronic properties of the CNT, such as the band structure and band gap, are intimately connected to its electrical and thermal properties, mechanical stiffness, failure strength, chemical reactivities and many others. The CNT geometry is featured by a cylindrical-shaped structure, which leads to a mixture of the electronic structures that were originally present in graphite. These important effects are incorporated in a coarse-grained tight-binding model based on an extension to the Bloch theorem and the virtual atom cluster model developed previously by the authors. With this approach, we study the correlation among the electronic structures/properties, CNT geometry and applied deformation for a wide variety of tubes. The major technical ingredients and findings are