SiC2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens

Abstract

The periodic systems containing planar tetracoordinate silicon (ptSi), SiC₂ silagraphene, nanotubes, and nanoribbons, were predicted by means of density functional theory (DFT) computations. In SiC₂ 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. SiC₂ nanotubes, rolled up by the SiC₂ 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.