Laboratory of Advanced Materials Physics and Nanodevices, School of Physics and Technology, University of Jinan, Jinan, Shandong 250022, China.
Sci Rep. 2016 Sep 12;6:33060. doi: 10.1038/srep33060.
We have performed a detailed first-principles study of the penta-AlN2 nanostructure in the Cairo pentagonal tiling geometry, which is dynamically stable due to the absence of imaginary mode in the calculated phonon spectrum. The formation energy and the fragment cohesive energy analyses, the molecular dynamics simulations, and the mechanical property studies also support the structural stability. It could withstand the temperature as high as 1400 K and sustain the strain up to 16.1% against structural collapse. The slightly buckled penta-AlN2 is found to be a ferromagnetic semiconductor. The strain of ~9% could drive the structural transition from the buckled to the planar. Interestingly, the strain of >7% would change the conducting properties to show half-metallic characters. Furthermore, it could be also used to continuously enhance the magnetic coupling strength, rendering penta-AlN2 as a robust ferromagnetic material. These studies shed light on the possibilities in synthesizing penta-AlN2 and present many unique properties, which are worth of further studying on both theory and experiment.
我们对开罗五边形平铺几何结构中的五氮化二铝纳米结构进行了详细的第一性原理研究，由于计算声子谱中不存在虚模，因此该纳米结构在动力学上是稳定的。形成能和碎片内聚能分析、分子动力学模拟以及力学性能研究也支持其结构稳定性。它可以承受高达 1400 K 的温度，并在结构坍塌之前承受高达 16.1%的应变。略微弯曲的五氮化二铝被发现是一种铁磁半导体。约 9%的应变量可以驱动结构从弯曲到平面的转变。有趣的是，超过 7%的应变量会改变其导电性能，表现出半金属特征。此外，它还可以用于连续增强磁耦合强度，使五氮化二铝成为一种坚固的铁磁材料。这些研究为合成五氮化二铝提供了可能性，并展示了许多独特的性质，这值得在理论和实验上进一步研究。
