SiC2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens
SiC2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens
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DOI：
10.1021/ja107711m
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发表时间：
2011-02-02
影响因子：
15
通讯作者：
Chen, Zhongfang
中科院分区：
文献类型：
--
作者：
Li, Yafei;Li, Fengyu;Chen, Zhongfang
通过密度泛函理论（DFT）计算，预测了包含平面四配位硅（ptSi）、SiC 2 silagraphene、纳米管和纳米带的周期系统。在SiC 2 silagraphene中，每个硅原子由纯平面中的四个碳原子键合，代表含Si扩展系统中的第一个反范特霍夫/勒贝尔物种。SiC 2纳米管由SiC 2硅石墨烯卷起，表现出优异的弹性。所有这些含PtSi的纳米材料都是金属的，无论手性、管直径或带宽度如何。这些系统的高稳定性有力地表明了其实验实现的可行性。
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.