隐于 plain sight：六边形氮化硼的芳香性
Hidden in Plain Sight: Aromaticity of Hexagonal Boron Nitride
AI总结：
本研究通过密度泛函理论分析了六边形氮化硼的芳香性，发现其具有弱芳香性，为理解其物理和化学性质提供了新视角。
摘要：
六边形氮化硼（hBN）和石墨在许多方面相似——它们是等电子的，具有相同的结构，化学上惰性且表现出持久性。所有这些性质都是更深层次联系的指示器，迄今为止一直被忽视。不同于石墨已被证明具有芳香性，目前尚不清楚hBN是否具有芳香性。在基于密度泛函理论的工作中，我们研究了hBN的芳香性（或缺乏芳香性）。通过运用磁性标准，辅以群论和能量考虑，我们证明六边形氮化硼确实具有芳香性，即使是非常弱的芳香性，与石墨相比。由于芳香性用于理解平面化合物的物理和化学性质，本研究中开发的图景对于弥合hBN性质的物理和化学理解之间的差距至关重要。
英文摘要：
Hexagonal boron nitride (hBN) and graphene are similar in many ways - they are isoelectronic, have the same structure, are chemically inert and show persistence. All of these properties are indicators of a deeper connection that has, thus far, been overlooked. Unlike graphene, which has been shown to be aromatic, it is not known if hBN is aromatic. In this density functional theory-based work, we investigate the aromaticity (or lack thereof ) of hBN. By employing the magnetic criterion, supported by group theoretic and energetic considerations, we show that hexagonal boron nitride is indeed aromatic, even if weakly so, as compared to graphene. Since aromaticity is used to understand physical and chemical properties of planar compounds, the picture developed in this work is important to bridging the gap between the physical and chemical understanding of hBN's properties.
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