Adsorption of Naptho-Spiropyran On A Graphene Substrate

Spiropyran~is a photochromic molecule that has been studied extensively for its applications in high density optical storage, optical switching, image processing and display.~Spiropyran~is a three-dimensional molecular switch which can be converted to Merocyanine, a planar~isomer~of~Spiropyran~where the central C-O bond has been broken.~ We are specifically studying the two isomers~Naphtho-spiropyran~and~Naphtho-merocyanine adsorbed on a graphene substrate using computational chemistry methods~with a combination of DFT and molecular mechanics. DFT is used to find the charge distribution and configuration while molecular mechanics is used to find the binding energy and adsorption geometry.~ With computational chemistry methods we found adsorption energies and inter-molecular adsorption geometries for the~Spiropyran~molecule on graphite. A similar approach is carried out for~various~Merocyanine isomers.~