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Energetic trends of single-walled carbon nanotube ab initio calculations

  • Nano May 2006
  • Published:
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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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References

  1. Tibbetts CG (1990) In: Figueiredo JL et al (eds) Carbon fibers, filaments, and composites. Kluwer Academic Publishers, The Netherlands, p 525

  2. Iijima S (1991) Nature 354:56

    Article  CAS  Google Scholar 

  3. National Nanoscience Initiative, http://www.nano.org as on 11 April 2006

  4. Gao YD, Herndon WC (1992) Mol Phys 77:585

    Article  CAS  Google Scholar 

  5. Dresselhaus MS, Dresselhaus G, Saito R (1992) Phys Rev B 45(11):6234

    Article  CAS  Google Scholar 

  6. Hamada N, Sawada S, Oshiyama A (1992) Phys Rev Lett 68:1579

    Article  CAS  Google Scholar 

  7. Yao Z, Postma H, Balents L (1999) Nature 402:273

    Article  CAS  Google Scholar 

  8. Gao G, in “Nanostructures and Nanomaterials: Synthesis, Properties and Applications” (Imperial College Press, London, 2004) p 399

  9. Tanaka K, Okahara K, Okada M, Yambee T (1992) Chem Phys Lett 191(5):469

    Article  CAS  Google Scholar 

  10. Robertson DH, Brenner DW, Mintmire JW (1992) Phys Rev B 45(21):12592

    Article  Google Scholar 

  11. Saito R, Fujita M, Dresselhaus G, Dresselhaus MS (1992) Phys Rev B 46(3):1804

    Article  CAS  Google Scholar 

  12. Lair SL, Herndon WC, Murr LE, Quinones SA (2006) Carbon 44:447

    Article  CAS  Google Scholar 

  13. Reich S, Li L, Robertson J (2006) Chem Phys Lett 421:469

    Article  CAS  Google Scholar 

  14. Liu M, Cowley JM (1994) Mater Sci Eng A 185:131

    Article  Google Scholar 

  15. Gou T, Nikolaev P, Rinzler AG, Tománek D, Colbert DT, Smalley RE (1995) J Phys Chem 99:10694

    Article  Google Scholar 

  16. Frisch MJ et al (2004) Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT

    Google Scholar 

  17. Barone V, Peralta JE, Wert M, Heyd J, Scuseria GE (2005) Nano Lett 5:1621

    Article  CAS  Google Scholar 

  18. Sano N, Chhowalla M, Roy D, Amaratunga GAJ (2002) Phys Rev B 66:113403

    Article  Google Scholar 

  19. Murr LE, Brown DK, Esquivel EV, Ponda TD, Martinez F, A Virgen (2005) Materials Characterization 55:371

    Article  CAS  Google Scholar 

  20. Fowler PW and Manolopoulos DE (1995) In: An atlas of fullerenes. Clarendon Press, Oxford

  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 descriptors

  22. Herndon WC (1995) Chem Phys Lett 234:82

    Article  CAS  Google Scholar 

  23. Cioslowski J, Rao N, Moncrieff D (2000) J Am Chem Soc 122:8265

    Article  CAS  Google Scholar 

Download references

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.

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Authors and Affiliations

  1. Department of Metallurgical and Materials Engineering, University of Texas at El Paso, El Paso, TX, 79968, USA

    S. L. Lair & L. E. Murr

  2. Department of Chemistry, University of Texas at El Paso, El Paso, TX, 79968, USA

    W. C. Herndon

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  1. S. L. Lair
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  2. W. C. Herndon
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  3. L. E. Murr
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Correspondence to S. L. Lair.

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Lair, S.L., Herndon, W.C. & Murr, L.E. Energetic trends of single-walled carbon nanotube ab initio calculations. J Mater Sci 42, 1819–1827 (2007). https://doi.org/10.1007/s10853-006-0815-z

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  • DOI: https://doi.org/10.1007/s10853-006-0815-z

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