Modeling of Supramolecular Systems, Mechanically Docked to Carbon Nanotubes


Carbon nanotubes and nanowires are important materials for new nanotechnology devices and sensors. Future optoelectronic devices can be made from assemblies of nanostructured materials. One difficulty in preparing these assemblies from nanotubes is the lack of site-specific points of contact and the subsequent compliance of the linkage between nanoparticles. Using molecular mechanics, semiempirical and dynamics calculations, we have modeled the assembly process of two-dimensional and three-dimensional structures of carbon nanotubes. The linkers between the nanotubes consist of novel metallodendrimers. These dendrimers have multiple binding sites with chemically specified chirality. Most importantly, they are mechanically rigid. This enables the multidimensional constraints and geometry, required for advanced electronic and optoelectronic devices.

This is a preview of subscription content, access via your institution.


  1. 1.

    MacDonnell, F. M.; Kim, M. J.; Bodige, S. Coordination Chemistry Reviews, 186, 535, 1999.

    Article  Google Scholar 

  2. 2.

    Kim, Mahn-Jong, MacDonnell, Frederick M., Gimon-Kinsel, Mary E., DuBois Thomas, Asgharain, Griener, James C., “Global Chirality in Rigid Decametallic Ruthenium Dendrimers,” Angew. Chem. Int. Ed., 39, 615, 2000.

  3. 3.

    Spartan’04, Wavefunction, Inc., Irvine, CA: Except for molecular mechanics and semi-empirical models, the calculation methods used in Spartan’04 have been documented in: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D.R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Daschel, W. Zhang, P.P. Korambath, J. Baker, E.F.C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, and J.A. Pople, J. Computational Chem., 21, 1532 (2000).

  4. 4.

    Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.

  5. 5.

    Odyssey, Wavefunction, Inc., Irvine, CA.

  6. 6.

    T. Otsuka, A. Sekine, N. Fujigasaki, Y. Ohashi and Y. Kaizu, Inorg. Chem., 40, 3406, 2001.

  7. 7.

    T.J. Ruthherford, P.a. Pellegrini, J. Aldrich-Wright, P.C. Junk, F.R. Keene, Eur. J. Inorg. Chem. 1677, 1998.

  8. 8.

    J.Z. Wu, Z.Y. Zhou, L.N. Ji, Cryst. Res. And Technol, 36, 101, 2001.

    CAS  Article  Google Scholar 

Download references

Author information



Corresponding author

Correspondence to J. C. Poler.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Poler, J.C., DuBois, T.D. Modeling of Supramolecular Systems, Mechanically Docked to Carbon Nanotubes. MRS Online Proceedings Library 924, 826 (2006).

Download citation