Zhang Xin, Cao Shiwei, Li Zhan, Zhang Ning, Chen Ximeng
The School of Nuclear Science and Technology, Lanzhou University, Lanzhou, 730000, P. R. China.
Phys Chem Chem Phys. 2018 Feb 28;20(9):6515-6523. doi: 10.1039/c7cp07548k.
The collisions of noble gas atoms with graphene and a graphene nanodome were investigated by employing first principles molecular dynamics calculations. By analyzing the electron-related properties of the collision process, the atom dynamics and the deformation of the graphene/nanodome, our results show a difference between the elastic properties of the nanodome and graphene. Generally, the nanodome can more easily revert to its initial conformation. The final kinetic energy, E, of the atom that collides with the nanodome is larger than the E of the atom that collides with graphene. In addition, the relationship between the initial kinetic energy of the atom, E, and its corresponding proportion of energy loss, χ, is linear (except for the Kr atom). Our research will probably contribute to the investigation of the 2D materials' mechanical properties and their surface morphology. Moreover, due to its novel mechanical properties, the graphene nanodome is an extraordinary nano-architecture which can be employed to protect nano-devices from damage and injury.
通过采用第一性原理分子动力学计算，研究了稀有气体原子与石墨烯及石墨烯纳米穹顶的碰撞。通过分析碰撞过程中与电子相关的性质、原子动力学以及石墨烯/纳米穹顶的变形，我们的结果显示了纳米穹顶和石墨烯弹性性质的差异。一般来说，纳米穹顶更容易恢复到其初始构象。与纳米穹顶碰撞的原子的最终动能E大于与石墨烯碰撞的原子的E。此外，原子的初始动能E与其相应的能量损失比例χ之间的关系是线性的（除了氪原子）。我们的研究可能有助于二维材料力学性能及其表面形态的研究。此外，由于其新颖的力学性能，石墨烯纳米穹顶是一种非凡的纳米结构，可用于保护纳米器件免受损坏和伤害。
