Abstract Planar tetracoordinate silicon/germanium (ptSi and ptGe) clusters, D4h SiNi4Cl4 and GeNi4Cl4, are used to construct three series of low-dimensional ptSi/ptGe nanostructures: nanoribbon complexes XnNi2n+2Cl2n+2 (X = Si, Ge; n = 1–8) and nanotube… Click to show full abstract
Abstract Planar tetracoordinate silicon/germanium (ptSi and ptGe) clusters, D4h SiNi4Cl4 and GeNi4Cl4, are used to construct three series of low-dimensional ptSi/ptGe nanostructures: nanoribbon complexes XnNi2n+2Cl2n+2 (X = Si, Ge; n = 1–8) and nanotube complexes SinNi2nCl2n (n = 11–14), denoted as 1–8, 1′−8′, and 9–12, respectively. Density-functional theory (DFT) calculations indicate that all species are true minimum on their potential energy surfaces. Chemical integrity of ptSi/ptGe is maintained in the nanostructures. The ptSi based nanoribbons undergo out-of-plane distortion, whereas ptGe based ones are perfectly planar. This observation is attributed to steric effects of Cl ligands in the former species. A chemical bonding model is proposed for D4h SiNi4Cl4 and GeNi4Cl4 clusters, featuring π and σ aromaticity. Aromaticity appears to be preserved for ptSi/ptGe centers in the nanoribbon complexes.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2018
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