Abstract
Simulations of the geometric and electronic structure of C44, C45, Si45, C40Si5, and C44Si clusters were performed by the MNDO method. The geometries of the filled clusters, calculated by the MM2 method, were used as initial approximations. It was found that the filled clusters C45 and C44Si are transformed into endohedral clusters X@C44 (X-C or Si, respectively) after energy optimization. The highest occupied energy level of the HOMO of the filled tetrahedral cluster Si45 ofT symmetry is triply degenerate and is only occupied by four electrons. The structure of Si45 2− dianion ofT symmetry was calculated. Two filled structures for the C40Si5 cluster were found. The coordination numbers of the central Si atom in these structures are 4 and 3, respectively.
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Translated fromIzvestiya Akademii Nauk, Seriya Khimicheskaya, No. 1, pp. 54–56, January, 1997.
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Pinyaskin, V.V., Gal'pern, E.G., Stankevich, I.V. et al. Simulation of the structure of some silicon carbide clusters by the MNDO method. Russ Chem Bull 46, 49–51 (1997). https://doi.org/10.1007/BF02495345
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DOI: https://doi.org/10.1007/BF02495345