Planar D2h B26H8, D2h B26H82+, and C2h B26H6 Building Blocks for Stable Boron Sheets with Twin-Hexag

来源 :第七届国际理论化学、分子模拟和生命科学研讨会暨科学计算和模拟软件发展平台学术交流会 | 被引量 : 0次 | 上传用户:logepark
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  In the most stable monolayer boron sheets predicted so far,there exist two kinds of hexagonal holes,i.e.,the isolated hexagonal holes and twin-hexagonal holes.[1] Our previous ab initio study shows that planar B18Hnq (n= 3-6,q= n-4) clusters possess a double-chain framework with a hexagonal hole at the center.[2] In this work,we performed an extensive DFT calculation which shows that the 2+ "glasses-shaped" D2h B26H8,B26H82+,and C2 B26H6 (Fig.1) are the smallest hydroboron clusters featuring a double-chain framework with a twin-hexagonal hole at the center.Detailed nucleus-independent chemical shift (NICS),electron-localization function (ELF)[3],and adaptive natural density partitioning (AdNDP) [4]analyses indicate that these species are overall aromatic in nature,with the formation of islands of both σ and π aromaticity (Fig.2).These bicyclic hydroboron clusters,together with the previously reported monocyclic B18Hnq clusters,[2] establish the molecular basis for the modeling of short-range structures,nucleation,and growth processes in monolayer boron sheets.
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