Quantum mechanical studies of carbon structures

Technical Report · Thu Oct 01 00:00:00 EDT 2015

DOI:https://doi.org/10.2172/1227805· OSTI ID:1227805

Bartelt, Norman Charles ^[1]; Ward, Donald ^[1]; Zhou, Xiaowang ^[1]; Foster, Michael E. ^[1]; Schultz, Peter A. ^[1]; Wang, Bryan M. ^[2]; McCarty, Kevin F. ^[1]

---

1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
2. Sandia National Lab. (SNL-CA), Livermore, CA (United States); Univ. of California, Riverside, CA (United States)

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.

• Research Organization: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1227805
• Report Number(s): SAND-2015-8839; 614537; TRN: US1600094
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
GRAPHENE
CARBON NANOTUBES
POTENTIALS
COMPUTERIZED SIMULATION
INTERATOMIC FORCES
MOLECULAR DYNAMICS METHOD
DENSITY FUNCTIONAL METHOD
CRYSTAL LATTICES