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Title: Quantum mechanical studies of carbon structures

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.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [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)
Publication Date:
OSTI Identifier:
1227805
Report Number(s):
SAND--2015-8839
614537; TRN: US1600094
DOE Contract Number:
AC04-94AL85000
Resource Type:
Technical Report
Research Org:
Sandia National Laboratories (SNL-CA), Livermore, CA (United States); Sandia National Laboratories, Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; GRAPHENE; CARBON NANOTUBES; POTENTIALS; COMPUTERIZED SIMULATION; INTERATOMIC FORCES; MOLECULAR DYNAMICS METHOD; DENSITY FUNCTIONAL METHOD; CRYSTAL LATTICES