Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio.,Nature Communications

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Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio.
Nature Communications ( IF 14.7 ) Pub Date : 2016-May-03 , DOI: 10.1038/ncomms11488
Yu Wang ₁ , Feng Li ₁ , Yafei Li ₁ , Zhongfang Chen ₂

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Designing new materials with novel topological properties and reduced dimensionality is always desirable for material innovation. Here we report the design of a two-dimensional material, namely Be5C2 monolayer on the basis of density functional theory computations. In Be5C2 monolayer, each carbon atom binds with five beryllium atoms in almost the same plane, forming a quasi-planar pentacoordinate carbon moiety. Be5C2 monolayer appears to have good stability as revealed by its moderate cohesive energy, positive phonon modes and high melting point. It is the lowest-energy structure with the Be5C2 stoichiometry in two-dimensional space and therefore holds some promise to be realized experimentally. Be5C2 monolayer is a gapless semiconductor with a Dirac-like point in the band structure and also has an unusual negative Poisson's ratio. If synthesized, Be5C2 monolayer may find applications in electronics and mechanics.

中文翻译：

具有准平面五配位碳和负泊松比的半金属 Be5C2 单层全局最小值。

设计具有新颖拓扑特性和降维的新材料始终是材料创新的需要。在这里，我们报告了一种基于密度泛函理论计算的二维材料的设计，即Be5C2单层材料。在Be5C2单层中，每个碳原子在几乎同一平面上与五个铍原子结合，形成准平面五配位碳部分。 Be5C2 单分子层似乎具有良好的稳定性，其适度的内聚能、正声子模式和高熔点表明了这一点。它是二维空间中 Be5C2 化学计量的最低能量结构，因此有望通过实验实现。 Be5C2单层是一种无带隙半导体，能带结构中具有类狄拉克点，并且还具有不寻常的负泊松比。如果合成，Be5C2 单层可能会在电子和机械领域得到应用。

更新日期：2016-05-06

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