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


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.


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



This work was supported by NSFC Grants (90606008 and 90406012). The financial support from the ARC Centre of Excellence for Functional Nanomaterials, Australia is acknowledged. We also acknowledge the Center of Computational Molecular Sciences, University of Queensland, for accessing to the high performance computing clusters.


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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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