Energetic trends of single-walled carbon nanotube ab initio calculations

Author: Lair S.   Herndon W.   Murr L.  

Publisher: Springer Publishing Company

ISSN: 0022-2461

Source: Journal of Materials Science, Vol.42, Iss.5, 2007-03, pp. : 1819-1827

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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.