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Journal of Chemical Physics / Volume 134 / Issue 9 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 134, 094312 (2011); http://dx.doi.org/10.1063/1.3557680 (5 pages)

Novel pentagonal silicon rings and nanowheels stabilized by flat pentacoordinate carbon(s)

Aristides D. Zdetsis

Department of Physics, University of Patras, GR-26500 Patras, Greece

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(Received 24 November 2010; accepted 2 February 2011; published online 3 March 2011)

It is predicted by accurate density functional and coupled-cluster theory that planar [Si5C]2− and [Si5C]1− rings can be stabilized by flat pentacoordinate carbon–silicon bonds. The energy difference of the [Si5C]2− dianion from the lowest energy three-dimensional isomer is about 12.2 kcal/mol at the level of the density functional theory using the Becke 3-parameter (exchange), Lee, Yang and Parr functional, and the triple-ζ doubly polarized basis sets. Stable composite [Si5C]2 structures are formed either as nanowheels with axial C–C bonds of 1.51 Å or as isoenergetic pentagonal graphiticlike layers with double C–C distance (3.02 Å) and almost double aromaticity index, based on nucleus independent chemical shifts. Both of these structures are at least 12 kcal/mol lower in energy than the lowest energy Si10C2 structure reported in the literature, but about 5 kcal/mol higher than the lowest energy structure found here.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. SOME TECHNICAL DETAILS OF THE CALCULATIONS
  3. RESULTS AND DISCUSSION
    1. The [CSi 5 ] 1−,2− planar pentagonal rings
    2. [CSi 5 ] 2 nanowheels and graphitic layers
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

bonds (chemical), coupled cluster calculations, density functional theory, molecular configurations, nanostructured materials, silicon compounds

PACS

  • 31.15.ae

    Electronic structure and bonding characteristics

  • 33.15.Bh

    General molecular conformation and symmetry; stereochemistry

  • 33.15.Fm

    Bond strengths, dissociation energies

  • 31.15.bw

    Coupled-cluster theory

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3557680

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.
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    A. D. Zdetsis, J. Chem. Phys. 130, 064303 (2009)JCPSA6000130000006064303000001.

    E. N. Koukaras, M. Mühlhäuser, and A. D. Zdetsis, AIP Conf. Proc. 1148, 384 (2009)APCPCS001148000001000384000001.

    E. R. Davidson, J. Chem. Phys. 46, 3320 (1967)JCPSA6000046000009003320000001.

    G. E. Froudakis, A. D. Zdetsis, M. Mühlhäuser, B. Engels, and S. D. Peyerimhoff, J. Chem. Phys. 101, 6790 (1994)JCPSA6000101000008006790000001.

    A. D. Zdetsis, G. E. Froudakis, M. Mühlhäuser, and H. Thümmel, J. Chem. Phys. 104, 2566 (1996)JCPSA6000104000007002566000001.

    A. D. Zdetsis, J. Chem. Phys. 131, 224310 (2009)JCPSA6000131000022224310000001.


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