Optical Absorption and Reflectivity of a Molecular Cluster of Lithium Niobate Adsorbed on a Graphene Layer

Abstract

We used density functional theory to study the adsorption of a molecular cluster of lithium niobate (LiNbO3) on a graphene layer. The cluster size is about 1.2 nm, and it has 11 molecules. We optimized the cluster, and then we calculated its interaction with the optimized graphene layer. We found that the cluster is adsorbed on the graphene layer with an adsorption energy of −2.2213 eV (−0.068 eV/atom). Afterwards, we calculated the reflectivity, and the optical absorption coefficients of the system cluster-graphene and of a graphene layer alone, to make a comparison. We found large differences in the values of these properties of the new system, with respect to the corresponding ones of graphene. We performed our calculations using the general gradient approximation (GGA), and the GGA modified for van der Waals interactions in order to take into account the long-range correlations.

Keywords

• lithium niobate cluster
• density functional theory
• adsorption on graphene
• optical absorption and reflectivity