In this study, we modelled the interaction of Fe₁₃O₈ and Fe₁₃O₈@Zn₄₈O₄₈ ([email protected]) cluster with a biologically active dopamine molecule using density functional theory. First, the electronic, magnetic and optical properties of [email protected], 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 ${\mu }_B$. The decrease in HOMO-LUMO gap of [email protected] 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 [email protected] 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 [email protected] 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.

在这项研究中，我们使用密度泛函理论模拟了Fe ₁₃ O ₈和Fe ₁₃ O ₈ @Zn ₄₈ O ₄₈（[电子邮件保护]）簇与具有生物活性的多巴胺分子的相互作用。首先，研究了[受电子邮件保护的] Fe ₁₃ O ₈ @Zn ₄₈ O ₄₈团簇的电子，磁和光学性质，并与孤立的Fe ₁₃ O ₈和Zn ₄₈ O ₄₈团簇进行了比较。铁₁₃ O ₈ @锌₄₈ O ₄₈发现该簇是能量稳定的。对于Fe ₁₃ O ₈和Fe ₁₃ O ₈ @Zn ₄₈ O ₄₈簇具有净磁矩42${\mu }_{乙}$。与孤立的群集相比，[受电子邮件保护的]群集的HOMO-LUMO缺口的减少反映了更高的反应性。给出了Fe ₁₃ O ₈和Fe ₁₃ O ₈ @Zn ₄₈ O ₄₈团簇与多巴胺分子的位置依赖性相互作用的结果。相互作用强度取决于簇-多巴胺络合物的结合能，并且发现对于[电子邮件保护的]簇，其相互作用强度高于Fe ₁₃ O ₈。此外，计算结果预测，在多巴胺的存在下，Fe ₁₃ O ₈和Fe ₁₃ O ₈的磁矩@Zn ₄₈ O ₄₈团簇不受影响。对[受电子邮件保护]的光谱分析表明，与Zn ₄₈ O ₄₈团簇相比，红移明显。与Fe ₁₃ O _8-多巴胺络合物相比，Fe ₁₃ O ₈ @Zn ₄₈ O _48-多巴胺的光谱显示出更高的振荡强度。与裸氧化铁簇相比，Fe ₁₃ O _8-多巴胺络合物具有更高的淬灭振子强度。这些结果表明有趣的磁光行为，可用于生物医学应用。