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Thermal stability and electronic properties of boron nitride nanoflakes.
Journal of Molecular Modeling ( IF 2.2 ) Pub Date : 2020-04-15 , DOI: 10.1007/s00894-020-4321-z
G E D Viana 1 , A M Silva 2 , F U da C Barros 2 , F J A M da Silva 2 , E W S Caetano 3 , J J S Melo 4 , A Macedo-Filho 1, 2
Affiliation  

Nowadays, boron nitride has attracted a great deal of attention due to its physical (chemical) properties, facile synthesis, and experimental characterization, indicating great potential for industrial application. Based on this, we develop here a theoretical study on boron nitride nanoflakes built-up from hexagonal boron nitride nanosheets exhibiting hexagonal, rectangular, and triangular shapes. In order to investigate geometry effects such as those due to the presence of armchair and zigzag edges and distinct shapes, we analyzed their properties from both classical and quantum viewpoints. Using classical molecular dynamics calculations, we show that the nanosheets preserve their structural stability at high temperatures, while DFT calculations demonstrate HOMO–LUMO energy gap variation within the theoretical energy gaps of h-BN in bulk and 2D crystals. Besides that, we have also found that boron nitride nanoflakes structures have spatially symmetrical spin densities.

中文翻译:

氮化硼纳米薄片的热稳定性和电子性能。

如今,氮化硼由于其物理(化学)特性,易于合成和实验表征而受到了广泛的关注,表明其在工业上的应用潜力很大。基于此,我们在此展开对由六方氮化硼纳米片材制成的氮化硼纳米薄片的理论研究,这些六方氮化硼纳米片材具有六边形,矩形和三角形形状。为了研究诸如扶手椅和锯齿形边缘以及不同形状所引起的几何效应,我们从经典和量子角度分析了它们的特性。使用经典的分子动力学计算,我们表明纳米片在高温下保持了其结构稳定性,而DFT计算表明,在块状和2D晶体中,h-BN的理论能隙在HOMO-LUMO能隙范围内。除此之外,我们还发现氮化硼纳米薄片结构具有空间对称的自旋密度。
更新日期:2020-04-15
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