Institute of New Energy Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, China.
J Am Chem Soc. 2011 Feb 2;133(4):900-8. doi: 10.1021/ja107711m. Epub 2010 Dec 23.
The periodic systems containing planar tetracoordinate silicon (ptSi), SiC(2) silagraphene, nanotubes, 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.
通过密度泛函理论(DFT)计算,预测了含有平面四配位硅(ptSi)、SiC2硅烷石墨烯、纳米管和纳米带的周期性体系。在 SiC2硅烷石墨烯中,每个硅原子都与四个碳原子在一个纯平面上键合,代表了含 Si 的扩展体系中第一个反范特霍夫/勒贝尔物种。由 SiC2硅烷石墨烯卷成的 SiC2纳米管具有优异的弹性性能。所有这些含 ptSi 的纳米材料都是金属的,无论其手性、管直径还是带宽度如何。这些体系的高稳定性强烈表明了它们实验实现的可行性。