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Kumneger Tadele, Qinfang Zhang. First principles study of atomic adsorption on the (111) and (100) surfaces of Iridium[J]. Chinese Journal of Chemical Physics .
Citation: Kumneger Tadele, Qinfang Zhang. First principles study of atomic adsorption on the (111) and (100) surfaces of Iridium[J]. Chinese Journal of Chemical Physics .

First principles study of atomic adsorption on the (111) and (100) surfaces of Iridium

  • Received Date: 2021-01-28
  • Accepted Date: 2021-03-23
  • Rev Recd Date: 2021-03-09
  • Available Online: 2021-04-29
  • We have investigated the adsorption of 9 different adatoms on the (111) and (100) surfaces of Iridium (Ir) using first principles density functional theory. The study explores surface functionalization of Ir which would provide important information for further study towards investigating its functionality in catalysis and other surface applications. The adsorption energy, stable geometry, density of states and magnetic moment are the physical quantities of our interest. Strong hybridization between the adsorbates and the substrate electronic states revealed to impact the adsorption, while the magnetic moment of the adsorbates found to be suppressed. In general, stronger binding is observed on the (100) surface.

     

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    通讯作者: 陈斌, bchen63@163.com
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      沈阳化工大学材料科学与工程学院 沈阳 110142

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