Influence of ligands on the electronic and magnetic properties of Fe porphyrin in gas phase and on Cu(001)

被引：2

作者：

Brena, Barbara ^{[1
]}

Herper, Heike C. ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden

来源：

JOURNAL OF APPLIED PHYSICS | 2015年 / 117卷 / 17期

关键词：

APPROXIMATION; ENERGY; MOLECULES;

D O I：

10.1063/1.4917242

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A study of the adsorption of different axial ligands on Fe porphyrin (FeP), both isolated and adsorbed on Cu(001), was performed by means of Density Functional Theory. The electronic and magnetic properties of the adsorbed FeP resulted to be strongly influenced by the axial ligands considered, Cl and O. Cl induces an enhancement of the overall molecular magnetic moment of 3.0 mu(B) while O or O-2 leave the spin state of the molecule unchanged. The influence of the Cl in the electronic states was moreover studied by means of theoretical NEXAFS N K-edge, where the spectra of isolated FeP and FeP with Cl ligand were calculated. The adsorption of the FeP molecules on Cu(001) leads in case of Cl to a further increase of the magnetic moment due to strong deformation of the Fe-N bond. (C) 2015 AIP Publishing LLC.

引用

页数：4

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