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Abstract: This paper reviews our computational studies on several building blocks for highly functional π-electron silicon nanomaterials by the introduction of an anionic system. We insisted that the design of building blocks possessed strictly genuine p electrons: p-conjugation on planar/linear skeletons. Though silicon is in the same group of the periodic table as carbon, the geometric structure of the unsaturated silicon compounds is nonclassical: trans-bent at silicon-silicon double and triple bonds, and chair-like at a six-membered silicon ring. We have theoretically designed a linear silicon-silicon triple bond and a D6h-symmetric six-membered silicon ring with extra electrons instead of conventional substituents such as alkyl, aryl, etc. We summarize here our main findings and discuss the key points to realize the classical structure etc. in the p-electron silicon system.
Key words: first-principles calculations, density-functional-theory calculations, p-electron silicon system, anionic silicon cluster
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