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Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si18H12 and Si19H12 clusters

Gordeychuk, Mark V. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ; Katin, Konstantin P. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ; Grishakov, Konstantin S. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ; Maslov, Mikhail M. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ;
  • 초록  

    Abstract The genetic algorithm is combined with the density functional theory to predict how the cylindrical spatial confinement affects the structural characteristics and optical adsorption spectra of the low‐energy Si 18 H 12 and Si 19 H 12 isomers. Retrieved ground states (minimum energy states) of Si 18 H 12 and Si 19 H 12 isomers significantly differ from the earlier proposed “ultrastable” aromatic molecular systems and prismanes. According to our calculations, they are represented by the almost spherical endohedral buckyballs. In contrast to pure silicic clusters (Si 18 or Si 19 ), the most of Si atoms in the low‐energy Si 18 H 12 and Si 19 H 12 are four‐coordinated. Spatial confinement results in more oblong structures with the different optical spectra. Prismanes under confinement get some energy advantages over the spherical structures, but despite this they do not become the most energetically favorable ones. Thus, the current results warrant however further research on the spatial confinement of silicic prismanes, as our study suggests challenges in devising the method of their synthesis without additional chemical techniques.


  • 주제어

    density functional theory .   genetic algorithm .   ground state .   optical spectra .   silicic prismanes.  

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