A First Principles Study of O_2/Ag(111)-Adsorption and Magnetic Properties-
A First Principles Study of O_2/Ag(111)-Adsorption and Magnetic Properties-
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O_2/Ag(111)-吸附和磁性的第一性原理研究-
DOI：
10.1143/jpsj.80.084605
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发表时间：
2011
影响因子：
1.7
通讯作者：
Hideaki Kasai
中科院分区：
文献类型：
--
作者：
Yuji Kunisada;Hiroshi Nakanishi;Hideaki Kasai
研究了O2在Ag（111）表面的分子吸附和解离吸附。为了阐明吸附性质，我们进行了第一性原理计算的基础上自旋极化密度泛函理论（DFT）与广义梯度近似的交换相关能。我们计算的势能面（PES）的13个轨迹的O2，这给我们的信息，相对于相关的六维PES。从这些结果中，我们发现O2解离吸附的有效能垒约为1.24 eV。在分子吸附和解离吸附时，每个氧原子的磁矩分别为0.52 μ B和0.32 μB.作为参考，隔离的O2和Ag（111）表面的磁矩为2.0 µ B和0.0 µB。在O2解离吸附过程中，铁磁性行为是由铁磁性直接交换作用和超交换作用引起的。O原子的超晶格结构具有有效的铁磁超交换作用，使铁磁态成为可能。
We have investigated the O2molecular and dissociative adsorption on Ag(111) surfaces. To clarify the adsorption properties, we performed first principles calculation based on spin-polarized density functional theory (DFT) with the generalized gradient approximation for the exchange–correlation energy. We calculated the potential energy surfaces (PES) for thirteen trajectories of O2, which gives us information with respect to the relevant six dimensional PES. From these results, we found that the effective energy barrier of O2dissociative adsorption is about 1.24 eV. We also found that upon O2molecular and dissociative adsorption, the magnetic moments per O atom were 0.52 µBand 0.32 µB, respectively. For reference, the isolated O2and Ag(111) surfaces have the magnetic moments of 2.0 µBand 0.0 µB. In O2dissociative adsorption, ferromagnetic behaviors were induced by ferromagnetic direct exchange interactions and superexchange interactions. Superlattice structures of O atoms which have an effective ferromagnetic superexchange interaction made ferromagnetic states feasible.