Journal of Materials Science

, Volume 42, Issue 5, pp 1819–1827 | Cite as

Energetic trends of single-walled carbon nanotube ab initio calculations

Nano May 2006
First Online:
Received:
Accepted:

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.

Keywords

Fullerene Quantitative Structure Property Relationship Zigzag Tube Armchair Tube Armchair SWCNTs 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Notes

Acknowledgements

Funding for this work was provided for by the National Science Foundation under the LSAMP-Bridge to the Doctorate Program, and a Mr. and Mrs. MacIntosh Murchinson Endowment. The IBM Shared University Research Grant is responsible for the use of the STAR computer at The University of Texas at El Paso.

References

  1. 1.
    Tibbetts CG (1990) In: Figueiredo JL et al (eds) Carbon fibers, filaments, and composites. Kluwer Academic Publishers, The Netherlands, p 525Google Scholar
  2. 2.
    Iijima S (1991) Nature 354:56CrossRefGoogle Scholar
  3. 3.
    National Nanoscience Initiative, http://www.nano.org as on 11 April 2006
  4. 4.
    Gao YD, Herndon WC (1992) Mol Phys 77:585CrossRefGoogle Scholar
  5. 5.
    Dresselhaus MS, Dresselhaus G, Saito R (1992) Phys Rev B 45(11):6234CrossRefGoogle Scholar
  6. 6.
    Hamada N, Sawada S, Oshiyama A (1992) Phys Rev Lett 68:1579CrossRefGoogle Scholar
  7. 7.
    Yao Z, Postma H, Balents L (1999) Nature 402:273CrossRefGoogle Scholar
  8. 8.
    Gao G, in “Nanostructures and Nanomaterials: Synthesis, Properties and Applications” (Imperial College Press, London, 2004) p 399Google Scholar
  9. 9.
    Tanaka K, Okahara K, Okada M, Yambee T (1992) Chem Phys Lett 191(5):469CrossRefGoogle Scholar
  10. 10.
    Robertson DH, Brenner DW, Mintmire JW (1992) Phys Rev B 45(21):12592CrossRefGoogle Scholar
  11. 11.
    Saito R, Fujita M, Dresselhaus G, Dresselhaus MS (1992) Phys Rev B 46(3):1804CrossRefGoogle Scholar
  12. 12.
    Lair SL, Herndon WC, Murr LE, Quinones SA (2006) Carbon 44:447CrossRefGoogle Scholar
  13. 13.
    Reich S, Li L, Robertson J (2006) Chem Phys Lett 421:469CrossRefGoogle Scholar
  14. 14.
    Liu M, Cowley JM (1994) Mater Sci Eng A 185:131CrossRefGoogle Scholar
  15. 15.
    Gou T, Nikolaev P, Rinzler AG, Tománek D, Colbert DT, Smalley RE (1995) J Phys Chem 99:10694CrossRefGoogle Scholar
  16. 16.
    Frisch MJ et al (2004) Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CTGoogle Scholar
  17. 17.
    Barone V, Peralta JE, Wert M, Heyd J, Scuseria GE (2005) Nano Lett 5:1621CrossRefGoogle Scholar
  18. 18.
    Sano N, Chhowalla M, Roy D, Amaratunga GAJ (2002) Phys Rev B 66:113403CrossRefGoogle Scholar
  19. 19.
    Murr LE, Brown DK, Esquivel EV, Ponda TD, Martinez F, A Virgen (2005) Materials Characterization 55:371CrossRefGoogle Scholar
  20. 20.
    Fowler PW and Manolopoulos DE (1995) In: An atlas of fullerenes. Clarendon Press, OxfordGoogle Scholar
  21. 21.
    Lopez OF, Herndon WC. Unprecedented precise correlations and high accuracy predictions of ab initio electronic energies for planar and non planar polycyclic aromatic hydrocarbons from benzene to benzohexahelicene using simple molecular descriptorsGoogle Scholar
  22. 22.
    Herndon WC (1995) Chem Phys Lett 234:82CrossRefGoogle Scholar
  23. 23.
    Cioslowski J, Rao N, Moncrieff D (2000) J Am Chem Soc 122:8265CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2006

Authors and Affiliations

  1. 1.Department of Metallurgical and Materials EngineeringUniversity of Texas at El PasoEl PasoUSA
  2. 2.Department of ChemistryUniversity of Texas at El PasoEl PasoUSA

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