Department of Physics, Balıkesir University, Balıkesir 10145, Turkey.
J Chem Phys. 2019 Dec 7;151(21):214701. doi: 10.1063/1.5127099.
Graphene adsorption on the Au(111) surface was explored to identify its common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain rotational angles on the gold surface has an important role in lattice matching, which causes Moiré patterns, and in the electronic properties of the resulting common cell structures. Dispersive weak interactions between carbon and gold layers lead to a downward shift of Fermi energy of the adsorption system with respect to the Dirac point of graphene showing a p-type doping character. Moreover, the shift was shown to depend on the rotational angle of graphene on Au(111).
采用范德华修正密度泛函理论计算，研究了石墨烯在 Au(111)表面的吸附，以确定其常见的表面结构。石墨烯以特定旋转角度的形式在金表面的排列在晶格匹配中起着重要作用，这导致了莫尔图案，并影响了所得常见单元结构的电子性质。碳层和金层之间的分散弱相互作用导致吸附系统的费米能级相对于石墨烯的狄拉克点向下移动，表现出 p 型掺杂特性。此外，这种位移被证明取决于石墨烯在 Au(111)上的旋转角度。
