氢化联苯片的基态构型：结构、稳定性、电子和力学性质的第一性原理计算
Ground state configuration of hydrogenated Biphenylene sheet: structure, stabilities, electronic and mechanical properties from first-principles calculations
摘要：
基于第一性原理计算，氢化联苯片（Science，372，852，2021）的基态构型（Cmma-CH）从由RG 2代码（Phys.Rev.B.，97，014104，2018）。Cmma-CH在其晶胞中含有四个苯分子，并且由于其Cmma对称性，它们都是不等价的。Cmma-CH中的氢原子与每个苯环中的碳原子以船状（boat-1：DDUDDU）上/下序列和相邻苯环中的反向boat-1（UUDUUD）序列键合。它在能量上比先前提出的氢化石墨烯的同素异形体（椅子、三轮车、螺旋桨、船-1、船-2和扭曲船）更不稳定，但其来自氢化联苯片的形成能显著低于用于将石墨烯氢化成石墨烷的那些。我们的研究结果证实，Cmma-CH是机械和动力学稳定的二维烃相，这是有望通过氢化合成的联苯片实验实现。HSE 06基能带结构表明Cmma-CH是一种间接带隙绝缘体，带隙为4.645 eV。
英文摘要：
Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds of possible candidates generated by RG2 code (Phys. Rev. B., 97, 014104, 2018). Cmma-CH contains four benzene molecules in its crystalline cell and all of them are inequivalent due to its Cmma symmetry. The hydrogen atoms in Cmma-CH bond to carbon atoms in each benzene with a boat-like (boat-1:DDUDDU) up/down sequence and reversed boat-1 (UUDUUD) sequence in adjacent benzene rings. It is energetically less stable than the previously proposed allotropes (chair, tricycle, stirrup, boat-1, boat-2 and twist-boat) of hydrogenated graphene, but its formation energy from hydrogenating Biphenylene sheet is remarkably lower than those for hydrogenating graphene to graphane. Our results confirm that Cmma-CH is mechanically and dynamically stable 2D hydrocarbon phase which is expectable to be experimentally realized by hydrogenating the synthesized Biphenylene sheet. The HSE06 based band structures show that Cmma-CH is an indirect band gap insulators with a gap of 4.645 eV.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
