The unique properties of carbon nanographene and nanoribbons endow graphene-based materials many applications. Such planar structures are not limited to carbon, the inorganic graphene analogues also exhibit many intriguing properties. Here we will present our recent and ongoing efforts in exploring the intrinsic properties and applications of some important and representative inorganic nanographenes such as MoS2, BN, and designing emerging two-dimensional (2D) nanostructures such as SiC2, Al2C and Be2C, by means of density functional computations. Especially, the SiC2, Al2C and Be2C monolayers have rather unusual chemical bonding: the Si/C atoms in SiC2/Al2C adopt planar tetracoordinate configuration, while Be2C contains planar hexacoordinate carbon moieties. The high stabilities of these yet-hypothetical systems strongly suggest the feasibility for experimental realization, and we are calling for experimental efforts and further investigations on nanomaterials with novel chemical bonding, especially on the rule-breaking systems. References (a) Li, Y.; Zhou, Z.; Zhang, S.; Chen, Z. MoS2 Nanoribbons: High Stability, Unusual Electronic and Magnetic Properties, J. Am. Chem. Soc. 2008, 130, 16739. (b) Li, Y.; Wu, D.; Zhou, Z.; Cabrera, C. R.; Chen, Z. Enhanced Li Adsorption and Diffusion on MoS2 Zigzag Nanoribbons by Edge Effects - A Computational Study, J. Phys. Chem. Lett. 2012, 3, 2221. (2) Chen, W.; Li, Y.; Yu, G.; Li, C.; Zhang, S.; Zhou, Z.; Chen, Z. Hydrogenation: A Simple Approach to Realize Semiconductor―Half-Metal ― Metal Transition in BoronNitride Nanoribbons, J. Am. Chem. Soc. 2010, 132, 1699. (3) Li, Y.; Li, F.; Zhou, Z.; Chen, Z. SiC2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens, J. Am. Chem. Soc., 2011, 133, 900. (4) Li, Y.; Liao, Y.; Chen, Z. Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure, Angew. Chem. Int. Ed. 2014, 53, 7248 –7252. (5) Li, Y.; Liao, Y.; Schleyer, P. v. R. Chen, Z. Al2C Monolayer: Global Minimum Containing Planar Tetracoordinate Carbon, Nanoscale, 2014, 6, 10784-10791.

Discovery and Innovation of inorganic graphene analogs by computations

249th National Meeting (2015)

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