刊物主题:Condensed Matter Physics; Physics, general; Complex Systems; Fluid- and Aerodynamics; Solid State Physics;
出版者:Springer Berlin Heidelberg
ISSN:1434-6036
卷排序:89
文摘
First-principles calculation is carried out on the interface of the ZnS(001) monolayerand Cu(111) surface. It is found that the ZnS monolayer significantly reconstructs aftergeometry optimization. The out-of-plane S atom has a positive displacement in thez directionwhile other atoms (Zn and S) have small displacements on the ZnS monolayer. The interfacestacking sequence has an influence on the flatness of the ZnS monolayer and the bindingenergy of the interface. There are two approaches for the ZnS monolayer to reach thelowest energy state which take place on the two kinds of S atoms in the ZnS monolayer andresult in the bulging feature. The van der Waals (vdW) interaction exists between ZnSmonolayer and Cu surface.