de-la-Huerta-Sainz Sergio, Ballesteros Angel, Cordero Nicolás A
Physics Department, Universidad de Burgos, E-09001 Burgos, Spain.
International Research Center in Critical Raw Materials for Advanced Industrial Technologies (ICCRAM), Universidad de Burgos, E-09001 Burgos, Spain.
Nanomaterials (Basel). 2022 Jun 7;12(12):1953. doi: 10.3390/nano12121953.
Graphene nanostructures have attracted a lot of attention in recent years due to their unconventional properties. We have employed Density Functional Theory to study the mechanical and electronic properties of curved graphene nanoflakes. We explore hexagonal flakes relaxed with different boundary conditions: (i) all atoms on a perfect spherical sector, (ii) only border atoms forced to be on the spherical sector, and (iii) only vertex atoms forced to be on the spherical sector. For each case, we have analysed the behaviour of curvature energy and of quantum regeneration times (classical and revival) as the spherical sector radius changes. Revival time presents in one case a divergence usually associated with a phase transition, probably caused by the pseudomagnetic field created by the curvature. This could be the first case of a phase transition in graphene nanostructures without the presence of external electric or magnetic fields.
近年来，石墨烯纳米结构因其非常规特性而备受关注。我们采用密度泛函理论来研究弯曲石墨烯纳米片的力学和电子性质。我们探索了在不同边界条件下弛豫的六边形薄片：（i）完美球形扇面上的所有原子，（ii）仅边界原子被强制位于球形扇面上，以及（iii）仅顶点原子被强制位于球形扇面上。对于每种情况，我们分析了随着球形扇面半径变化时曲率能量和量子再生时间（经典和复苏）的行为。在一种情况下，复苏时间出现发散，这通常与相变相关，可能是由曲率产生的赝磁场引起的。这可能是石墨烯纳米结构在不存在外部电场或磁场情况下发生相变的首个案例。
