161
Views
7
CrossRef citations to date
0
Altmetric
Original Articles

DFT Study of the Elastic Properties of Pristine and Moderately Fluorinated Single-walled Carbon Nanotubes

&

References

  • Treacy , М. М. J. , Ebbesen , Т. W. and Gibson , J. M. 1996 . Exceptionally high Young's modulus observed for individual carbon nanotubes . Nature , 381 : 678
  • Wong , E. W. , Sheehan , P. E. and Lieber , С. М. 1997 . “ Nanobeam mechanics: Elasticity, strength, and toughness of nanorods and nanotubes ” . In Science Vol. 277 , 1971
  • Yakobson , B. I. , Brabec , C. J. and Bernholc , J. 1996 . Nanomechanics of carbon tubes: Instabilities beyond linear response . Phys. Rev. Lett. , 6 : 2511
  • Hernandez , E. , Goze , C. , Bernier , P. and Rubio , A. 1998 . Exceptionally high Young's modulus observed for individual carbon nanotubes . Phys. Rev. Lett. , 80 : 4502
  • Salvetat , J.-P. and Rubio , A. 2002 . Mechanical properties of carbon nanotubes: A fiber digest for beginners . Carbon , 40 : 1729 – 1734 .
  • Popov , V.N. 2004 . Carbon nanotubes: Properties and application . Mater. Sci. Eng. R , 43 : 61
  • Baibarac , M. and Gomez-Romero , P. 2006 . Nanocomposites based on conducting polymers and carbon nanotubes: From fancy materials to functional applications . J. Nanosci. Nanotechnol. , 6 : 289
  • Moulton , S.E. , Minett , A.I. and Wallace , G.G. 2005 . Carbon nanotube based electronic and electrochemical sensors . Sens. Lett. , 3 : 183
  • Qureshi , A. , Kang , W. P. , Davidson , J. L. and Gurbuz , Y. 2009 . Review on carbon-derived, solid-state, micro and nano sensors for electrochemical sensing applications . Diamond Relat. Mater. , 18 : 1401
  • Dresselhaus , M.S. , Dresselhaus , G. , Rao , A.M. and Eklund , P.C. 1996 . Optical properties of С60 and related materials . Synth. Met. , 78 : 313
  • Iijima , S. 1991 . Helical microtubules of graphitic carbon . Nature , 354 : 568
  • Ke , C.-H. , Pugno , N. , Peng , B. and Espinosa , H.D. 2005 . Experiments and modeling of carbon nanotube-based NEMS devices . J. Mech. Phys. Solids , 53 : 1314
  • Van Lier , G. , Van Assche , G. and Miltner , H.E. 2009 . “ Theoretical analysis of carbon nanotube wetting in polystyrene nanocomposites. Phys. Chem. ” . In Chem. Phys. Vol. 11 , 11121 Grossiord, N., Koning, C.E., Geerlings, P. and Van Mele, B.
  • Tai , N.H. , Yeh , M.K. and Liu , J.H. 2004 . Enhancement of the mechanical properties of carbon nanotube/phenolic composites using a carbon nanotube network as the reinforcement . Carbon , 42 : 2774
  • Gojny , F.H. , Wichmann , M.H.G. and Kopke , U. 2004 . Carbon nanotube-reinforced epoxy-composites: Enhanced stiffness and fracture toughness at low nanotube content Fiedler, B. and Schulte, K.
  • Shokrieh , M. M. and Rafiee , R. 2010 . A review of the mechanical properties of isolated carbon nanotubes and carbon nanotube composites . Mech. Comp. Mat. , 46 ( 2 )
  • Frogley , M.D. , Ravich , D. and Wagner , H.D. 2003 . Mechanical properties of carbon nanoparticle-reinforced elastomers . Compos. Sci. Technol. , 63 ( 11 ) : 1647
  • Sen , R. , Zhao , B. and Perea , D. 2004 . Preparation of single-walled carbon nanotube reinforced polystyrene and polyurethane nanofibers and membranes by electrospinning . Nano Lett. , 4 ( 3 ) : 459 Itkis, M.E., Hu, H., Love, J., Bekyarova, E. and Haddon, R.C.
  • Frankland , S.J.V. , Caglar , A. , Brenner , D.W. and Griebel , M. 2002 . Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces . J. Phys. Chem. B , 106 ( 12 ) : 3046
  • Qunaies , Z. , Park , C. and Wise , K.E. 2003 . Electrical properties of single wall carbon nanotube reinforced polyimide composites . Compos. Sci. Technol. , 63 ( 11 ) : 1637 Siochi, E.J. and Harrison, J.S
  • Odegard , G.M. , Pipes , R.B. and Hubert , P. 2004 . Comparison of two models of SWCN polymer composites . Compos. Sci. Technol. , 64 : 1011 – 1020 .
  • Khabashesku , V.N. 2011 . Covalent functionalization of carbon nanotubes: Synthesis, properties and applications of fluorinated derivatives . Russ. Chem. Rev. , 80 ( 8 ) : 705
  • Ivanovskaya , V.V. and Ivanovskii , A.L. 2011 . Atom-decorated nanotubes . Russ. Chem. Rev. , 80 ( 8 ) : 761
  • Miyagawa , H. and Drzal , L.T. 2004 . Thermo-physical and impact properties of epoxy nanocomposites reinforced by single-wall carbon nanotubes . Polymer , 45 : 5163
  • Miyagawa , H. , Rich , M.J. and Drzal , L.T. 2006 . Thermo-physical properties of epoxy nanocomposites reinforced by carbon nanotubes and vapor grown carbon fibers . Thermochim. Acta , 442 : 67
  • Geng , H. , Rosen , R. and Zheng , B. 2002 . “ Fabrication and properties of composites of poly (ethylene oxide) and functionalized carbon nanotubes ” . In Adv. Mater. Vol. 14 , 1387 Shimoda, H., Fleming, L., Liu, J. and Zhou, O.
  • Owens , F. J. 2005 . Properties of composites of fluorinated single-walled carbon nanotubes and polyacrylonitrile . Mater. Lett. , 59 : 3720
  • Khabashesku , V. N. , Billups , W.E. and Margrave , J. L. 2002 . Fluorination of single-wall carbon nanotubes and subsequent derivatization reactions . Acc. Chem. Res. , 35 : 1087
  • Kuang , Y.D. and He , X.Q. 2009 . Young's moduli of functionalized single-wall carbon nanotubes under tensile loading . Comp. Sci. and Technol. , 69 : 169
  • Cuenot , S. , Demoustier-Champagne , S. and Nysten , B. 2000 . Elastic modulus of polypyrrole nanotubes . Phys. Rev. Lett. , 85 ( 8 ) : 21
  • Petrushenko , I.K. and Ivanov , N.A. 2014 . “ DFT study of structural and mechanical properties of oxydated single-walled carbon nanotubes ” . In Fullerenes Nanotubes Carbon Nanostruct 22(5): 405–412.
  • Kudin , K.N. , Scuseria , G.E. and Yakobson , B.I. 2001 . C2F, BN, and C nanoshell elasticity from ab initio computations . Phys. Rev. B , 64 : 235406
  • Kelly , K.F. , Chiang , I.W. and Mickelson , E.T. 1999 . Insight into the mechanism of sidewall functionalization of single-walled nanotubes: An STM study . Chem. Phys. Lett. , 313 : 445 Hauge, R.H., Margrave, J.L., Wang, X., Scuseria, G.E., Radloff, C. and Halas, N.J.
  • Kudin , K.N. , Bettinger , H.F. and Scuseria , G.E. 2001 . Fluorinated single-wall carbon nanotubes . Phys. Rev. B , 63 : 045413
  • Neese , F. 2009 . ORCA-ab initio. Density Functional and Semiempirical Program Package (v. 2.8.0) , Universitat Bonn .
  • Becke , A. D. 1993 . Density functional thermochemistry. III. The role of exact exchange . J. Chem. Phys. , 98 : 5648
  • Lee , C. , Yang , W. and Parr , R. G. 1988 . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density . Phys. Rev. B. , 37 : 785 – 789 .
  • Eichkorn , K. , Treutler , O. , Ohm , H. , Haser , M. and Ahlrichs , R. 1995 . Auxiliary basis sets to approximate Coulomb potentials . Chem. Phys. Lett. , 240 : 283 – 390 .
  • Eichkorn , K. , Weigend , P. , Treutler , O. and Ahlrichs , R. 1997 . Auxiliary basis sets for main row atoms and transition metals and their use to approximate coulomb potentials . Theor. Chem. Acс. , 97 : 119 – 124 .
  • Schaefer , A. , Horn , H. and Ahlrichs , R. J. 1992 . Fully optimized contracted Gaussian-basis sets for atoms Li to Kr . J. Chem. Phys. , 97 : 2571 – 2577 .
  • Schaefer , A. , Huber , C. and Ahlrichs , R. J. 1994 . Fully optimized contracted Gaussian
  • Benenson , W. , Harris , J.W. , Stocker , H. and Lutz , H. 2002 . Handbook of Physics , Springer–Verlag: New York .
  • Huang , Y. , Wu , J. and Hwang , K.C. 2006 . Thickness of graphene and single-wall carbon nanotubes . Phys. Rev. B , 74 : 245413
  • Krishnan , A. , Dujardin , E. , Ebbesen , Т. W. , Yiamlos , P. N. and Treacy , M. M. J. 1998 . Young's modulus of single-walled nanotubes . Phys. Rev. Lett. B , 58 ( 20 ) : 14013 – 14019 .
  • Yu , M.F , Files , B.S. , Arepalli , S. and Ruoff , R.S. 2000 . Tensile loading of ropes of single wall carbon nanotubes and their mechanical properties . Phys. Rev. Lett. , 84 : 5552 – 5555 .
  • Tombler , T.W. , Zhou , C.W. , Alexseyev , L. , Kong , J. and Dai , H. 2000 . Reversible electro-mechanical characteristics of carbon nanotubes under local-probe manipulation . Nature , 405 : 769 – 773 . Liu, L., Jayanthi, C.S., Tang, M. and Wu, S.-Y

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.