Abstract
The structures of Sin and SinHn fullerenes with 20 ≶n ≶60 are calculated in the MINDO/3 approximation using the Monte Carlo technique for geometry optimization. The calculations show that spheroidal silicon clusters consisting of more than 36 atoms are stable and the bond energy increases with their size. This increase is not noticed for compact clusters calculated as an alternative. For n ≥40-50, the latter have lower bond energies compared to fullerenes. The geometry optimization of the tetrahedral cluster Si45 results in a structure close to spheroidal, which gains in bond energy. The addition of hydrogen atoms to small deformed fullerenes and their geometry optimization make it possible to obtain stable spheroidal structures SinHn whose bond energy is greater than that of alternative compact silicon hydride clusters. When the size of spheroidal clusters SinHn increases, i. e., when n > 36, the hydrogen elimination barriers decrease abruptly; the SinHn diamond structure of the cluster is more advantageous when n ≥50.
Published Version
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