Density functional theory calculations of magnetic coupling in systems containing organic molecules and transition metal atoms: natural magnetic orbital analysis

Abstract

Our interest is the study of magnetic properties of organic compounds. In this work, we explore theoretically a simple model based on superposed aniline or benzene molecules and Cu or Zn atoms to study the influence of the nature of the building material on magnetic coupling. We also apply the concept of natural magnetic orbital to analyze the spin state of these molecular systems. Calculations were performed within the non-local spin density approximation with Becke's exchange functional and the gradient-corrected functional of Lee, Yang and Parr (BYLP) using the DMol program. The results obtained show the high sensitivity of magnetic properties on the nature of the molecular components and the possibility of creating molecular magnets by doping purely organic materials with non-magnetic transition metal atoms or ions.