Regular Article

Effects of monolayer and bilayer silica films on Fe-Phthalocyanine adsorption properties

¹ Condensed Matter Physics Laboratory, Faculty of Sciences Ben M’sik, Hassan II University of Casablanca, Morocco
² Department of Physics, University of Central Florida, Orlando 32816, FL, USA
³ Renewable Energy and Chemical Transformations Cluster, University of Central Florida, Orlando 32816, FL, USA
⁴ Institute for Research & Medical Consultations, Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia

^* e-mail: Abdelkader.kara@ucf.edu

Received: 2 November 2022
Accepted: 12 December 2022
Published online: 18 January 2023

Abstract

We explore the adsorption properties of Fe-Phthalocyanine (FePc) molecule at various configurations of silica films supported by Ru(0001) and report on the geometric, electronic and magnetic features of the energetically preferred structures to fully understand the influence of the silica films on the adsorption properties of the FePc molecule. The investigation is carried out with the use of density of functional theory calculations and the self-consistent inclusion of van der Waals interaction. In addition, Oxygen atoms are added to govern the atomic structure of the silica overlayers on the surface. Our results show that both FePc/silica thin film systems exhibit both physisorption and chemisorption simultaneously. In addition, the FePc molecule on each substrate undergoes a symmetry reduction driven by mismatch with the substrates' symmetry as well as the breakup of the degenerate orbitals of Fe.