Wang Yong, Park Yunjae, Qiu Lu, Mitchell Izaac, Ding Feng
Center for Multidimensional Carbon Materials, Institute for Basic Science, Ulsan 44919, South Korea.
School of Mathematics and Statistics, Hunan University of Technology and Business, Changsha, Hunan 410205, China.
J Phys Chem Lett. 2020 Aug 6;11(15):6235-6241. doi: 10.1021/acs.jpclett.0c01359. Epub 2020 Jul 22.
In two-dimensional (2D) borophene, the structural transition from triangular lattice to hexagonal lattice with an increase in vacancy concentration is a basic principle of constructing various borophene isomers. Here, by performing an extensive structural search of 4239 borophene isomers with both hexagonal holes (HHs) and large holes (LHs), we show that the structural transformation from triangular lattice to borophene with large holes is energetically more favorable. Borophene isomers with LHs are more stable than those with only HHs at high vacancy concentrations (>20%) and are just slightly less stable than those with only HHs at low vacancy concentrations. This discovery greatly expands the family of 2D borophene and opens a route for synthesizing new borophene isomers.
在二维（2D）硼烯中，随着空位浓度的增加，从三角晶格到六角晶格的结构转变是构建各种硼烯异构体的基本原理。在此，通过对4239种同时具有六角孔（HHs）和大孔（LHs）的硼烯异构体进行广泛的结构搜索，我们表明从三角晶格到具有大孔的硼烯的结构转变在能量上更有利。在高空位浓度（>20%）下，具有大孔的硼烯异构体比仅具有六角孔的异构体更稳定，而在低空位浓度下，其稳定性仅略低于仅具有六角孔的异构体。这一发现极大地扩展了二维硼烯家族，并为合成新的硼烯异构体开辟了一条途径。
