Статья

Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method

Xinyu LuoKey Laboratory of Computational Physical Sciences (Ministry of Education), and Department of Physics, Fudan University, Shanghai 200433, P. R. ChinaJihui YangKey Laboratory of Computational Physical Sciences (Ministry of Education), and Department of Physics, Fudan University, Shanghai 200433, P. R. ChinaHanyu LiuState Key Lab of Superhard Materials, Jilin University, Changchun 130012, ChinaXiaojun WuDepartment of Material Science and Engineering, Hefei National Laboratory for Physical Science at the Microscale, and CAS Key Lab of Materials for Energy Conversion, University of Science and Technology of China, Hefei, Anhui, 230026, ChinaYanchao WangState Key Lab of Superhard Materials, Jilin University, Changchun 130012, ChinaYanming MaState Key Lab of Superhard Materials, Jilin University, Changchun 130012, ChinaSu-Huai WeiNational Renewable Energy Laboratory, Golden, Colorado 80401, United StatesXingao GongKey Laboratory of Computational Physical Sciences (Ministry of Education), and Department of Physics, Fudan University, Shanghai 200433, P. R. ChinaHongjun XiangKey Laboratory of Computational Physical Sciences (Ministry of Education), and Department of Physics, Fudan University, Shanghai 200433, P. R. China

2011en

ABI

Аннотация

We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds for a wide range of boron concentrations. Our calculations show that: (1) All 2D B-C compounds are metallic except for BC(3) which is a magic case where the isolation of carbon six-membered ring by boron atoms results in a semi-conducting behavior. (2) For C-rich B-C compounds, the most stable 2D structures can be viewed as boron doped graphene structures, where boron atoms typically form 1D zigzag chains except for BC(3) in which boron atoms are uniformly distributed. (3) The most stable 2D structure of BC has alternative carbon and boron ribbons with strong in-between B-C bonds, which possesses a high thermal stability above 2000 K. (4) For B-rich 2D B-C compounds, there is a novel planar-tetracoordinate carbon motif with an approximate C(2)(v) symmetry.

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Идентификаторы

DOI: 10.1021/ja2072753

Цитирования и источники

Цитирований: 3Использованных источников: 0

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