Polymorphism of Two-Dimensional Boron
Polymorphism of Two-Dimensional Boron
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DOI：
10.1021/nl3004754
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发表时间：
2012-05-01
期刊：
影响因子：
10.8
通讯作者：
Yakobson, Boris I.
中科院分区：
文献类型：
--
作者：
Penev, Evgeni S.;Bhowmick, Somnath;Yakobson, Boris I.
通过将元素硼层视为伪合金 B1-x(sic)(x) 来评估元素硼层的结构稳定性和多样性，其中 (sic) 是密排三角形 B 晶格中的空位。这种方法允许优雅地使用簇扩展方法与第一原理密度泛函理论计算相结合，从而对构型空间进行彻底的探索。发现了有限范围的成分 x，其中基态能量基本上与 x 无关，揭示了各种稳定的 B 层相（全金属）并表明多晶型现象，与石墨烯或六方氮化硼形成鲜明对比。
The structural stability and diversity of elemental boron layers are evaluated by treating them as pseudoalloy B1-x(sic)(x), where (sic) is a vacancy in the close-packed triangular B lattice. This approach allows for an elegant use of the cluster expansion method in combination with first-principles density-functional theory calculations, leading to a thorough exploration of the configurational space. A finite range of compositions x is found where the ground-state energy is essentially independent of x, uncovering a variety of stable B-layer phases (all metallic) and suggesting polymorphism, in stark contrast to graphene or hexagonal BN.