【摘 要】
：
Achieving two-dimensional (2D) aromatic compounds with planar cyclic six-membered silicon rings (c-Si6) is a grand challenge.By means of density functional theo
【机 构】
：
LaboratoryforQuantumEngineeringandMicro-NanoEnergyTechnology,FacultyofMaterialsandOptoelectronicPhys
【出 处】
：
第十八届全国凝聚态理论与统计物理学术会议
论文部分内容阅读
Achieving two-dimensional (2D) aromatic compounds with planar cyclic six-membered silicon rings (c-Si6) is a grand challenge.By means of density functional theory (DFT) computations, we predicted that c-Bsi3 silicene, the global minimum of Bsi3 monolayer, contains planar aromatic D6h c-Si6.In c-Bsi3 silicene, the strong π-p conjugation between c-Si6 and B atoms is responsible for the planar geometry of the aromatic D6h c-Si6, which is in stark contrast to the conventional bonding motifs of silicon (sp3-bonding).Interestingly, the 2D c-Bsi3 silicene and its one-dimensional (1 D) derivatives (c-Bsi3 nanotubes and nanoribbons) are metallic, regardless of the charity,tube diameter, or ribbon width, and the metallic behavior of c-Bsi3 silicene is very robust to mechanical strain and surface chemical functionlization.The high stabilities of these systems strongly suggest the feasibility for their experimental realizations.
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