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- Title
Energetic trends of single-walled carbon nanotube ab initio calculations.
- Authors
Lair, S. L.; Herndon, W. C.; Murr, L. E.
- Abstract
Hartree–Fock (HF) calculations for a variety of single-walled carbon nanotube (SWCNT) systems indicate linear relationships between electronic energies and changes in length and circumference for both armchair and zigzag type nanotubes. A simple protocol to predict energies for large SWCNT (C atoms >500) is developed through a set of structural parameters and AM1 optimized geometries from small SWCNTs. The energetic trends shown by the calculations are used to support the theory of SWCNT nucleation from a preformed carbon, or graphene with six 5-member rings, cap.
- Subjects
CARBON nanotubes; HARTREE-Fock approximation; NUCLEATION; LINEAR free energy relationship; ATOMS
- Publication
Journal of Materials Science, 2007, Vol 42, Issue 5, p1819
- ISSN
0022-2461
- Publication type
Article
- DOI
10.1007/s10853-006-0815-z