Surface properties of the clean and Au/Pd covered Fe3O4(111): DFT and DFT+U study
Surface properties of the clean and Au/Pd covered Fe3O4(111): DFT and DFT+U study
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DOI：
10.1103/physrevb.85.125414
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发表时间：
2012-03-13
影响因子：
3.7
通讯作者：
Pabisiak, Tomasz
中科院分区：
文献类型：
--
作者：
Kiejna, Adam;Ossowski, Tomasz;Pabisiak, Tomasz
采用自旋密度泛函理论（DFT）和DFT+U（Hubbard U项考虑库仑相互作用）研究了Fe 3 O 4（111）表面不同终端的结构、稳定性和电子性质.所有终端的亚铁磁性Fe 3 O 4（111）表面表现出非常大的（高达90%）松弛的前四个层间距离，减少与氧化层的深度。我们的计算预测，在氧化学势的较宽范围内，铁端表面最稳定。研究了Au和Pd在两种稳定的Fe-和O-末端表面上的吸附。我们的研究结果表明，Pd绑定强于Au的Fe-和O-终止的表面。DFT+U给出比DFT更强的成键。这两种吸附物的O-终止的磁铁矿表面的结合是由1.5-2.5 eV强于Fe-终止的表面。
The spin-density-functional theory (DFT) and DFT+U with the Hubbard U term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the Fe3O4(111) surface. All terminations of the ferrimagnetic Fe3O4(111) surface exhibit very large (up to 90%) relaxations of the first four interlayer distances, decreasing with the oxide layer depth. Our calculations predict the iron-terminated surface to be most stable in a wide range of the accessible values of the oxygen chemical potential. The adsorption of Au and Pd on two stable Fe-and O-terminated surfaces is studied. Our results show that Pd binds stronger than Au both to the Fe- and O-terminated surface. DFT+U gives stronger bonding than DFT. The bonding of both adsorbates to the O-terminated magnetite surface is by 1.5-2.5 eV stronger than to the Fe-terminated surface.