Size‐dependent structural properties of quasi‐one‐dimensional silicon clusters

Abstract The family of quasi‐one‐dimensional silicon clusters of regular hexagonal prism form with the layer number n = 2–4 is investigated by the new quantum‐chemical tight‐binding method. The structural properties of the pristine and hydrogen‐passivated clusters are studied as function of cluster sizes. The optimized geometries of clusters show that the layer sizes change with increasing the number of its. The middle layers widen in comparison to the top and bottom layers. The cluster Si 18 trends to the fullerene‐like form. Analysis of the quantum‐chemical calculation results has been conducted in framework of the correlative approach of Wigner and virial theorem. Electron properties are studied separately for each layer. It has been shown that a distinction in radial compressing forces in different layers and dependence of the distinction values from the layer number (i.e. from cluster size) exist (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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