Theoretical study of interaction of Fe₁₃O₈@Zn₄₈O₄₈ cluster with dopamine: Magnetic and optical properties

In this study, we modelled the interaction of Fe₁₃O₈ and Fe₁₃O₈@Zn₄₈O₄₈ (core@shell) cluster with a biologically active dopamine molecule using density functional theory. First, the electronic, magnetic and optical properties of core@shell, Fe₁₃O₈@Zn₄₈O₄₈ cluster investigated and compared with isolated Fe₁₃O₈ and Zn₄₈O₄₈ clusters. Fe₁₃O₈@Zn₄₈O₄₈ cluster is found to be energetically stable. For Fe₁₃O₈ and Fe₁₃O₈@Zn₄₈O₄₈ clusters have the net magnetic moment 42 μ_B. The decrease in HOMO-LUMO gap of core@shell cluster as compared to that of isolated clusters reflects the higher reactivity. The results of the site dependent interaction of Fe₁₃O₈ and Fe₁₃O₈@Zn₄₈O₄₈ clusters with dopamine molecule are presented. The interaction strength is determined in terms of the cluster-dopamine complex binding energy and found to be enhanced for core@shell cluster than the Fe₁₃O₈. Furthermore, the calculated results predict that in presence of dopamine, the magnetic moment of Fe₁₃O₈ and Fe₁₃O₈@Zn₄₈O₄₈ cluster remains unaffected. The analysis of optical spectra of core@shell indicates the obvious red shift compared to Zn₄₈O₄₈ clusters. The optical spectra of Fe₁₃O₈@Zn₄₈O₄₈-dopamine shows the higher oscillator strength as compared to that of Fe₁₃O₈-dopamine complex. Fe₁₃O₈-dopamine complex gives rise to more quenched oscillator strengths as compared to that of bare iron oxide cluster. These results indicate interesting magneto-optical behaviour, which can be useful for biomedical applications.