Physisorption of Functionalized Benzene on the Ag (111) Surface

Event Center A & B

Systems with applications in electronic devices may exhibit properties such as self-assembly, spintronics and molecular switches. Substrates adsorbed to a surface are one type of system that can display these properties. The first step in calculating these properties is determining the binding site preference of the substrates adsorbed to the surface. In order to determine binding site preferences, five benzene derivatives were placed on the Ag (111) surface at twelve locations. Aniline, phenol, toluene, fluorobenzene and phenyllithium were placed on the top, bridge, Hhcp and Hfcc positions at 0, 30 and 60o rotations. Geometry optimizations and system energies were calculated via density functional theory. Calculations were done using VASP along with the revPBE-D3 functional to ensure dispersion forces were accounted for with a plane wave cutoff of 500eV. The updated coordinates obtained through geometry optimizations were then used for sequential calculations with K-Point grids of 7-7-1 and 13-13-1. Physisorption was observed for all derivatives except phenyllithium which was found to undergo chemisorption. A final binding site preference for each derivative has not been observed yet because results have only been obtained for the 7-7-1 K-Point grid. Future work will involve calculating energies for the 13- 13-1 K-Points followed by Bader charges, charge density difference diagrams and density of states calculations for the most stable conformation of each derivative. These final calculations will help determine the electron interactions between the surface and the adsorbates