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Aromaticity in silicon-containing molecules has been a controversy for more than a century. Combining molecular dynamics simulations with ab initio calculations, we show here that it is possible to obtain aromatic-like behavior with pure hydrogenated silicon clusters without the need for multiple bonds. To this end, we exploit the natural tendency of silicon toward overcoordination to construct electron-deficient molecules with ring structures. Even without the incorporation of any protective bulky substituents the resulting structures are more stable than any other known hydrogenated silicon nanoparticles of this size and exhibit aromatic-like properties due to strong electron delocalization.
| Authors: | Holger Vach | |
| Journal: | Journal of Chemical Theory and Computation | |
| Year: | 2012 | |
| DOI: | 10.1021/ct2008704 | |
| Publication date: | 25-05-2012 |
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