Institute of High Performance Computing, A*STAR, Singapore 138632.
Nanoscale. 2018 Jan 25;10(4):1660-1666. doi: 10.1039/c7nr07226k.
We perform molecular dynamics simulations to investigate the motion of phosphorene nanoflakes on a large graphene substrate under a thermal gradient. It is found that the atomic interaction between the graphene substrate and the phosphorene nanoflake generates distinct rates of motion for phosphorene nanoflakes with different orientations. Remarkably, for square phosphorene nanoflakes, the motion of zigzag-oriented nanoflakes is 2-fold faster than those of armchair-oriented and randomly-oriented nanoflakes. This large diffusion anisotropy suggests that sorting of phosphorene nanoflakes into specific orientations can be realized by a temperature gradient. The findings here provide interesting insights into strong molecular diffusion anisotropy and offer a novel route for manipulating two-dimensional materials.
我们进行分子动力学模拟，研究在热梯度下磷烯纳米片在大石墨烯衬底上的运动。研究发现，石墨烯衬底与磷烯纳米片之间的原子相互作用导致不同取向的磷烯纳米片具有明显不同的运动速率。值得注意的是，对于正方形的磷烯纳米片，锯齿形取向的纳米片的运动速度是扶手椅形取向和随机取向纳米片的两倍。这种大的扩散各向异性表明，可以通过温度梯度将磷烯纳米片定向排列。本研究结果为强分子扩散各向异性提供了有趣的见解，并为操纵二维材料提供了新途径。
