Publications / SAND Report

Quantum mechanical studies of carbon structures

Ward, Donald K.; Zhou, Xiaowang Z.; Bartelt, Norman C.; Foster, Michael E.; Schultz, Peter A.; Wang, Bryan M.; McCarty, Kevin F.

Carbon nanostructures, such as nanotubes and graphene, are of considerable interest due to their unique mechanical and electrical properties. The materials exhibit extremely high strength and conductivity when defects created during synthesis are minimized. Atomistic modeling is one technique for high resolution studies of defect formation and mitigation. To enable simulations of the mechanical behavior and growth mechanisms of C nanostructures, a high-fidelity analytical bond-order potential for the C is needed. To generate inputs for developing such a potential, we performed quantum mechanical calculations of various C structures.