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Journal of Materials Science

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01-03-2007 | Nano May 2006

Energetic trends of single-walled carbon nanotube ab initio calculations

Authors: S. L. Lair, W. C. Herndon, L. E. Murr

Published in: Journal of Materials Science | Issue 5/2007

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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.

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Title: Energetic trends of single-walled carbon nanotube ab initio calculations
Authors: S. L. Lair
W. C. Herndon
L. E. Murr
Publication date: 01-03-2007
Publisher: Kluwer Academic Publishers-Plenum Publishers
Published in: Journal of Materials Science / Issue 5/2007
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-006-0815-z

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