石墨烯对铁(III)卟啉氯化物配合物的电子和磁性质的影响
Influence of graphene on the electronic and magnetic properties of an iron(III) porphyrin chloride complex
AI总结：
本研究通过密度泛函理论计算，探究石墨烯对铁卟啉氯化物配合物电子和磁性质的影响，发现弱范德华相互作用和少量电荷转移，且自旋态由配体场、杂化及关联效应共同决定，为铁基催化剂的第一性原理分析奠定基础。
摘要：
尽管铁基单原子催化剂被视为贵金属催化剂的有前景替代品，但它们在催化过程中的精确电子结构仍对计算描述构成挑战。一个尤为紧迫的问题是环境对电子结构的影响，以及如何用计算方法恰当地描述这一点。在此，我们利用密度泛函理论计算研究了吸附在石墨烯片上的铁卟啉氯化物配合物，以探究石墨烯层的存在对电子结构的影响程度。我们的结果表明，范德华力引起的弱相互作用主导了卟啉配合物与石墨烯之间的作用，且两个实体之间仅转移了少量电荷。此外，配体场环境、强$p$-$d$杂化以及配合物内关联效应的相互作用强烈地决定了铁离子的自旋态。通过桥接分子化学与固态物理学，这项研究为从第一性原理联合分析铁基催化剂的性质迈出了初步步骤。
英文摘要：
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent question is the influence of the environment on the electronic structure, and how to describe this properly with computational methods. Here, we study an iron porphyrin chloride complex adsorbed on a graphene sheet using density functional theory calculations to probe how much the electronic structure is influenced by the presence of a graphene layer. Our results indicate that weak interactions due to van der Waals forces dominate between the porphyrin complex and graphene, and only a small amount of charge is transferred between the two entities. Furthermore, the interplay of the ligand field environment, strong $p$ $-$ $d$ hybridization, and correlation effects within the complex are strongly involved in determining the spin state of the iron ion. By bridging molecular chemistry and solid state physics, this study provides first steps towards a joint analysis of the properties of iron-based catalysts from first principles.
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