Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 133, Issue 40, Pages 16285-16290Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja2072753
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Funding
- NSFC [91022029]
- Shanghai Municipality
- U.S. DOE [DE-AC36-08GO28308]
- Special Funds for Major State Basic Research, Pujiang Plan
- Program for Professor of Special Appointment (Eastern Scholar)
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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 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-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 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-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-2v symmetry.
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