title: Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D2hC2(BeH)4 species via hydrogen-bridged -BeH2Be- bonds.
abstract: This computational study identifies the rhombic D2hC2 (BeH)4 (2a) to be a species featuring double planar tetracoordinate carbons (ptCs). Aromaticity and the peripheral BeBeBeBe bonding around CC core contribute to the stabilization of the ptC structure. Although the ptC structure is not a global minimum, its high kinetic stability and its distinct feature of having a bonded C2 core from having two separated carbon atoms in the global minimum and other low-lying minima could make the ptC structure to be preferred if the carbon source is dominated by C2 species. The electron deficiency of the BeH group allows the ptC species to serve as building blocks to construct large/nanostructures, such as linear chains, planar sheets, and tubes, via intermolecular hydrogen-bridged bonds (HBBs). Formation of one HBB bond releases more than 30.0 kcal/mol of energy, implying the highly exothermic formation processes and the possibility to synthesize these nano-size structures.
authors.affiliation: The Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, the Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, 030006, People's Republic of China.
authors.forename: Xue-Feng
authors.initials: XF
authors.lastname: Zhao
authors.affiliation: College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, People's Republic of China.
authors.forename: Haixia
authors.initials: H
authors.lastname: Li
authors.affiliation: The Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, the Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, 030006, People's Republic of China.
authors.forename: Cai-Xia
authors.initials: CX
authors.lastname: Yuan
authors.affiliation: The Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, the Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, 030006, People's Republic of China.
authors.forename: Yan-Qin
authors.initials: YQ
authors.lastname: Li
authors.affiliation: The Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, the Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, 030006, People's Republic of China.
authors.forename: Yan-Bo
authors.initials: YB
authors.lastname: Wu
authors.affiliation: College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, People's Republic of China.
authors.forename: Zhi-Xiang
authors.initials: ZX
authors.lastname: Wang
keywords: DFT calculations; carbon-based planar sheet; molecular materials; planar tetracoordinate carbon; thermodynamic stability