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O2 在不同终端Fe31MnC(001)表面吸附与解离的理论研究
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作者单位:

1.大连海洋大学海洋科技与环境学院;2.美国阿贡国家实验室

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中图分类号:

O647.3

基金项目:

辽宁省教育厅科学研究项目资助


A density functional theory study on O2 adsorption and magnetic properties of Fe-Mn-C surface
Author:
Affiliation:

1.Dalian Ocean University;2.Argonne National laboratory

Fund Project:

Scientific Research Fundation of the Education Department of Liaoning Province

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    摘要:

    采用密度泛函理论中的广义梯度近似方法(GGA)研究了氧分子在 Fe31MnC(001) 表面的三种不同吸附位(顶位,桥位和面心间位)的吸附行为和C对Fe31Mn磁性的影响。通过吸附能结果发现,氧分子倾向于垂直吸附在四配位饱和的空穴位,而氧原子强烈吸附在相邻的四配位空穴中。以Mn为表层原子的表面均发生了氧分子的解离吸附,桥位吸附对应的吸附结构最稳定。C原子增加了基体的磁化强度杂化,抑制近邻Fe和Mn原子之间的反铁磁相互作用。

    Abstract:

    The absorptive characters of O2 on Fe31MnC(001) surface at three different sits (top, bridge and hollow) and effect of C on the magnetic properties of Fe31Mn has been investigated by using the generalized gradient approximation (GGA) based on density functional theory (DFT). The results indicate that O2 tend to be vertically over the four-coordination vacancy hollow site. For Oxygen atom adsorption, it has a larger adsorption energy when oxygen atoms occupy the adjacent four-coordination vacancy hollow site. Among several possible adsorption configurations considered, oxygen at bridge site on Fe31MnC(001) surface is 3.8 eV, which is the most favorable adsorption site. Meanwhile, Carbon atom not only increase the magnetization hybridization of matrix, but also inhibit antiferromagnetic interaction of the adjacent Fe and Mn atoms.

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牛雪莲,Julius Jellinek. O2 在不同终端Fe31MnC(001)表面吸附与解离的理论研究[J].稀有金属材料与工程,2022,51(12):4527~4532.[Niu Xuelian, Julius Jellinek. A density functional theory study on O2 adsorption and magnetic properties of Fe-Mn-C surface[J]. Rare Metal Materials and Engineering,2022,51(12):4527~4532.]
DOI:10.12442/j. issn.1002-185X.20210945

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历史
  • 收稿日期:2021-11-01
  • 最后修改日期:2022-01-29
  • 录用日期:2022-02-28
  • 在线发布日期: 2023-01-19
  • 出版日期: 2022-12-30