Predicting Two-Dimensional Boron鈥揅arbon Compounds by the Global Optimization Method

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• 作者：Xinyu Luo ; Jihui Yang ; Hanyu Liu ; Xiaojun Wu ; Yanchao Wang ; Yanming Ma ; Su-Huai Wei ; Xingao Gong ; Hongjun Xiang
• 刊名：Journal of the American Chemical Society
• 出版年：2011
• 出版时间：October 12, 2011
• 年：2011
• 卷：133
• 期：40
• 页码：16285-16290
• 全文大小：1019K
• 年卷期：v.133,no.40(October 12, 2011)
• ISSN：1520-5126

文摘

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鈥揷arbon (B鈥揅) compounds for a wide range of boron concentrations. Our calculations show that: (1) All 2D B鈥揅 compounds are metallic except for BC₃ 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鈥揅 compounds, the most stable 2D structures can be viewed as boron doped graphene structures, where boron atoms typically form 1D zigzag chains except for BC₃ 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鈥揅 bonds, which possesses a high thermal stability above 2000 K. (4) For B-rich 2D B鈥揅 compounds, there is a novel planar-tetracoordinate carbon motif with an approximate C_2v symmetry.