Journal of Nanoparticle Research

, Volume 10, Issue 6, pp 1037–1043 | Cite as

Standard enthalpies of formation of finite-length (5, 5) single-walled carbon nanotube

Research Paper

Abstract

Standard enthalpies of formation (\(\Updelta_f H^{0}\)) of finite-length (5, 5) single-walled carbon nanotubes (SWNTs) are calculated with the framework of density functional theory. Approximate expressions of (\(\Updelta_f H^{0}\)) have been proposed for both H-terminated and C30-capped (5, 5) SWNTs, based upon which the calculated values of (\(\Updelta_f H^{0}\)) have been reproduced within several kilocalories per mole. It is also found that standard enthalpies of formation contributed by per carbon, \(\Updelta_f H^{0}({\mathbf C}\)), oscillate with the increment of the cluster size, suggesting the dependence of the relative stability on the axial length.

Keywords

Standard enthalpy of formation Finite-length Carbon nanontube Stability Modeling and simulation Density function theory 

References

  1. Bakowies D, Thiel W (1991) MNDO study of large carbon clusters. J Am Chem Soc 113(10):3704–3714CrossRefGoogle Scholar
  2. Becke AD (1993) Density-functional thermochemistry. 3. The role of exact exchange. J Chem Phys 98(7):5648–5652CrossRefGoogle Scholar
  3. Bettinger HF (2004) Effects of finite carbon nanotube length on sidewall addition of fluorine atom and methylene. Org Lett 6(5):731–734CrossRefGoogle Scholar
  4. Binkley JS, Pople JA, Hehre WJ (1980) Self-consistent molecular-orbital methods. 21. Small split-valence basis-sets for 1st-row elements. J Am Chem Soc 102(3):939–947CrossRefGoogle Scholar
  5. Chirico RD, Knipmeyer SE, Nguyen A, Steele WV (1993) The thermodynamic properties to the temperature 700 K of naphthalene and of 2,7-dimethylnaphthalene. J Chem Thermodyn 25(12):1461–1494CrossRefGoogle Scholar
  6. Cioslowski J, Rao N, Moncrieff D (2002) Electronic structures and energetics of [5,5] and [9,0] single-walled carbon nanotubes. J Am Chem Soc 124(28):8485–8489CrossRefGoogle Scholar
  7. Ditchfield R, Hehre WJ, Pople JA (1971) Self-consistent molecular-orbital methods. 9. Extended Gaussian-type basis for molecular-orbital studies of organic molecules. J Chem Phys 54(2):724–728CrossRefGoogle Scholar
  8. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE et al (2003) Gaussian 03, Rev B 05. Gaussian, Inc., Pittsburgh PAGoogle Scholar
  9. George P, Trachtman M, Bock CW, Brett AM (1976) Homodesmotic reactions for assessment of stabilization energies in benzenoid and other conjugated cyclic hydrocarbons. J Chem Soc Perkin Trans 2(11):1222–1227Google Scholar
  10. Hamon MA, Itkis ME, Niyogi S, Alvaraez T, Kuper C, Menon M, Haddon RC (2001) Effect of rehybridization on the electronic structure of single-walled carbon nanotubes. J Am Chem Soc 123(45):11292–11293CrossRefGoogle Scholar
  11. Hess Jr BA, Schaad LJ (1983) Ab initio calculation of resonance energies—benzene and cyclobutadiene. J Am Chem Soc 105(26):7500–7505CrossRefGoogle Scholar
  12. Kane CL, Mele EJ (1997) Size, shape, and low energy electronic structure of carbon nanotubes. Phys Rev Lett 78:1932–1935CrossRefGoogle Scholar
  13. Kawase T, Kurata H (2006) Ball-, bowl-, and belt-shaped conjugated systems and their complexing abilities: exploration of the concave-convex pi–pi interaction. Chem Rev 106(12):5250–5273CrossRefGoogle Scholar
  14. Li JQ, Zhang YF, Zhang MX (2002) The electronic structure and its theoretical simulation of carbon nanotube with finite length. Part II: The energy gap and its oscillation properties of short armchair nanotubes. Chem Phys Lett 364(3–4):338–344CrossRefGoogle Scholar
  15. Li J, Zhou G, Yang L, Wu J, Duan WH (2005) Long periodic oscillation of electronic properties in capped finite-longth armchair carbon nanotubes. Phys Rev B 71(7):073409CrossRefGoogle Scholar
  16. Lide DR (ed) (2004) Handbook of chemistry and physics. CRC Press, Boca RatonGoogle Scholar
  17. Liu X, Schmalz TG, Klein DJ (1992) Favorable structures for higher fullerenes. Chem Phys Lett 188(5–6):550–554CrossRefGoogle Scholar
  18. Manolopoulos DE, May JC, Down SE (1991) Theoretical studies of the fullerenes: C34 to C70. Chem Phys Lett 181(2–3):105–111CrossRefGoogle Scholar
  19. Matsuo Y, Tahara K, Nakamura E (2003) Theoretical studies on structures and aromaticity of finite-length armchair carbon nanotubes. Org Lett 5(18):3181–3184CrossRefGoogle Scholar
  20. Mizorogi N, Aihara J (2003) PM3 localization energies for the isolated-pentagon isomers of the C-84 fullerene. Phys Chem Chem Phys 5(16):3368–3371CrossRefGoogle Scholar
  21. Nagano Y (2002) Standard enthalpies of formation of phenanthrene and naphthacene. J Chem Thermodyn 34(3):377–383CrossRefGoogle Scholar
  22. Nakamura E, Tahara K, Matsuo Y, Sawamura M (2003) Synthesis, structure, and aromaticity of a hoop-shaped cyclic benzenoid [10]cyclophenacene. J Am Chem Soc 125(10):2834–2835CrossRefGoogle Scholar
  23. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868CrossRefGoogle Scholar
  24. Prosen EJ, Gilmont R, Rossini FD (1945) Heats of combustion of benzene, toluene, ethylbenzene, ortho-xylene, meta-xylene, para-xylene, normal-propylbenzene, and styrene. J Res NBS 34(1):65–70Google Scholar
  25. Schulman JM, Peck RC, Disch RL (1989) Ab initio heats of formation of medium-sized hydrocarbons. 11. The benzenoid aromatics. J Am Chem Soc 111(15):5675–5680CrossRefGoogle Scholar
  26. Smith NK Jr, Stewart RC, Osborn AG, Scott DW (1980) Pyrene: vapour pressure, enthalpy of combustion, and chemical thermodynamic properties. J Chem Thermodyn 12(10):919–926CrossRefGoogle Scholar
  27. Sun CH, Finnerty JJ, Lu GQ, Cheng HM (2005) Stability of supershort single-walled carbon nanotubes. J Phys Chem B 109(25):12406–12409CrossRefGoogle Scholar
  28. Sun CH, Yao D, Lu GQ, Cheng HM (2007) Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene. Chem Phys Lett 434(1–3):160–164CrossRefGoogle Scholar
  29. Tahara K, Tobe Y (2006) Molecular loops and belts. Chem Rev 106(12):5274–5290CrossRefGoogle Scholar
  30. Yu J, Sumathi R, Green WH (2004) Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons bond-centered group additivity. J Am Chem Soc 126(39):12685–12700CrossRefGoogle Scholar
  31. Yoshida M, Aihara J (1999) Validity of the weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms. Phys Chem Chem Phys 1(2):227–230CrossRefGoogle Scholar
  32. Zhou ZY, Steigerwald M, Hybertsen M, Brus L, Friesner RA (2004) Electronic structure of tubular aromatic molecules derived from the metallic (5, 5) armchair single wall carbon nanotube. J Am Chem Soc 126(11):3597–3607CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media B.V. 2007

Authors and Affiliations

  1. 1.Shenyang National Laboratory for Materials Science, Institute of Metal ResearchChinese Academy of SciencesShenyangChina
  2. 2.Australian Research Council Centre for Functional Nanomaterials, School of Engineering and Australia Institute of Bioengineering and NanotechnologyThe University of QueenslandBrisbaneAustralia

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