IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures pp 247-255 | Cite as
A Multiscale Approach to the Influence of Geometry and Deformation on the Electronic Properties of Carbon Nanotubes
Abstract
In this paper, a general multiscale computational framework that concurrently couples the quantum-mechanical model with the finite element and/or meshfree method is developed for carbon nanotubes. The rehybridization and curvature effects, which are important for carbon nanotubes with both rotational and helical symmetries, is incorporated in the developed virtual atom cluster model as an extension to Bloch’s theorem. This approach is then used to study the electronic properties of carbon nanotubes (CNTs) influenced by geometry and deformation. Based on extensive studies, we conclude that the electron-mechanical coupling relations obtained in this work are more robust than the previous analytical studies in that it takes into account the important effects of curvature and relaxation. The simulation results highlight the importance of the concurrent coupling among the electronic properties, CNT geometry and mechanical deformation.
Keywords
Multiscale analysis Carbon nanotubes Electron-mechanical coupling Tight-binding methodNotes
Acknowledgements
We would like to acknowledge the general support from National Science Foundation (Grants CMMI 0600583 and 0700107). Any opinions, findings, conclusions, or recommendations expressed in these documents are those of the author and do not necessarily reflect the views of the National Science Foundation.
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