SiC_2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens

摘要

The periodic systems containing planar tetracoordinate silicon (ptSi), SiC_2 silagraphene, nano-tubes, and nanoribbons, were predicted by means of density functional theory (DFT) computations. In SiC_2 silagraphene, each silicon atom is bonded by four carbon atoms in a pure plane, representing the first anti-van't HofF/Lebel species in the Si-containing extended system. SiC_2 nanotubes, rolled up by the SiC_2 silagraphene, exhibit excellent elastic properties. All these ptSi-containing nanomaterials are metallic, regardless of the chirality, tube diameter, or ribbon width. The high stabilities of these systems strongly suggest the feasibility for their experimental realizations.