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Journal of Chemical Physics / Volume 129 / Issue 23 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 129, 234702 (2008); http://dx.doi.org/10.1063/1.3033758 (10 pages)

Multifunctional metal-doped carbon nanocapsules

Stanislav R. Stoyanov1,2 and Petr Král1

1Department of Chemistry, University of Illinois at Chicago, Chicago, Illinois 60607, USA
2Department of Mechanical Engineering, University of Alberta, and National Institute for Nanotechnology, National Research Council of Canada, Edmonton, Alberta, T6G 2M9, Canada

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(Received 27 August 2008; accepted 28 October 2008; published online 15 December 2008)

We present an ab initio study of carbon fullerenes, such as C20, C36, C56, C60, and C68, that are substitutionally doped with transition metals coordinated to several nitrogen atoms. These capsules with porphyrinlike metal sites have remarkable electronic and spin polarizations. Additional doping by boron increases their highest occupied molecular orbital–lowest unoccupied molecular orbital gap, stabilizes their electronic structure, and causes their ground states to have higher spin multiplicity, where the spin density is spread over the capsule. These capsules could be applied in molecular electronics, catalysis, light harvesting, and nanomechanics.

© 2008 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL TECHNIQUE
  3. NANOCAPSULE DESIGN
  4. RESULTS AND DISCUSSION
    1. Ground electronic states in capsules
    2. First excited electronic states in capsules
    3. The electronic states in capsule ligands
    4. The spin density in capsules
    5. The charge density in capsules
    6. Geometry optimization
    7. Metal-ligand binding energies
    8. The highest occupied molecular orbital–lowest unoccupied molecular orbital energy gap
  5. APPLICATIONS
  6. CONCLUSIVE NOTES

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KEYWORDS and PACS

Keywords

ab initio calculations, boron, catalysis, doping, electron spin polarisation, energy gap, fullerenes, ground states, molecular electronics, nanoelectronics, nitrogen

PACS

  • 71.20.Tx

    Fullerenes and related materials; intercalation compounds

  • 61.72.up

    Other materials

  • 72.25.-b

    Spin polarized transport

  • 71.15.-m

    Methods of electronic structure calculations

  • 82.65.+r

    Surface and interface chemistry; heterogeneous catalysis at surfaces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3033758

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    P. Král, E. J. Mele, and D. Tománek, Phys. Rev. Lett. 85, 1512 (2000), E. J. Mele and P. Král, ibid. 88, 056803 (2002).

    S. R. Stoyanov, P. Král, and B. Wang, Appl. Phys. Lett. 90, 153110 (2007)APPLAB000090000015153110000001.

    A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980)JCPSA6000072000010005639000001
    R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, ibid. 72, 650 (1980)JCPSA6000072000001000650000001.

    T. Kambe, K. Kajiyoshi, M. Fujiwara, and K. Oshima, Phys. Rev. Lett. 99, 177205 (2007).

    J. -Y. Yi and J. Bernholc, Phys. Rev. B 47, 1708 (1993).


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