Laboratoire de Physique des Interactions Ioniques et Moléculaires, Aix-Marseille Université/CNRS-UMR, Campus de Saint Jérôme, France.
J Phys Condens Matter. 2013 Jan 9;25(1):015002. doi: 10.1088/0953-8984/25/1/015002. Epub 2012 Nov 21.
We herein investigate the interaction of beryllium with a graphene sheet and in a bilayer of graphite by means of periodic DFT calculations. In all cases, we find the beryllium atoms to be more weakly bonded on graphene than in the bilayer. Be(2) forms both magnetic and non-magnetic structures on graphene depending on the geometrical configuration of adsorption. We find that the stability of the Be/bilayer system increases with the size of the beryllium clusters inserted into the bilayer of graphite. We also find a charge transfer from beryllium to the graphite layers. All these results are analysed in terms of electronic structure.
我们通过周期性密度泛函计算研究了铍与石墨烯片和石墨双层之间的相互作用。在所有情况下，我们发现铍原子在石墨烯上的键合比在双层中弱。Be(2)在石墨烯上形成磁性和非磁性结构，具体取决于吸附的几何构型。我们发现，插入石墨双层的铍团簇尺寸越大，Be/双层体系的稳定性越高。我们还发现铍向石墨层的电荷转移。所有这些结果都根据电子结构进行了分析。
