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Splitting of the d N atomic states in icosahedral 3d metal endofullerenes M@C60

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Abstract

Group-theoretical and quantum-chemical investigations of the spectrum of low-lying excited states have been performed by the ROHF and FCI-RAS (Full CI in Restricted Active Space) methods for 3d metal endofullerenes (MEFs) M@C60 (M =Mn, Cr, and Fe) in different charged states. The major purpose of this study is quantum-chemical verification of the anomalous (“non-Bethe’s”) character of splitting of the d N atomic states in an electrostatic field with icosahedral symmetry, predicted previously within the theory of integral invariants theory. The interrelation between the integral invariants theory and the quantumchemical methods applied in this work is considered in detail. Our calculations suggest that the d N atomic states in the icosahedral field generated by fullerene C60 (I h ) on a metal atom (ion) remain non-split for different charged states of the metal and C60. Reasons for this phenomenon and other possible approaches to verification of the prediction are discussed. It is demonstrated that the d N states of the encapsulated metal are split in icosahedral 3d MEFs only under very strong compression of these structures.

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Authors and Affiliations

  1. International Tomography Center, Siberian Division, Russian Academy of Sciences, Russia

    E. V. Gorelik

  2. G. K. Boreskov Institute of Catalysis, Siberian Division, Russian Academy of Sciences, Russia

    B. N. Plakhutin

Authors
  1. E. V. Gorelik
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  2. B. N. Plakhutin
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Original Russian Text Copyright © 2005 by E. V. Gorelik and B. N. Plakhutin

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 5, pp. 799–812, September–October, 2005.

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Gorelik, E.V., Plakhutin, B.N. Splitting of the d N atomic states in icosahedral 3d metal endofullerenes M@C60 . J Struct Chem 46, 771–782 (2005). https://doi.org/10.1007/s10947-006-0200-4

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  • DOI: https://doi.org/10.1007/s10947-006-0200-4

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