Reprint of “Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)”

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• 作者：Stefano Prada^a ; Livia Giordano^a ; ^{livia.giordano@mater.unimib.it} ; Gianfranco Pacchioni^a ; Jacek Goniakowski^b
• 关键词：Metal/oxide interface ; Oxide films ; Interfacial charge transfer ; Van de Waals interactions ; Hybrid functionals
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：28 February 2017
• 年：2017
• 卷：396
• 期：Complete
• 页码：1850-1854
• 全文大小：616 K
• 卷排序：396

文摘

Characteristics of Ag-supported MgO(100) films are studied with different DFT functionals. All approaches predict a similar nature of supported pristine and oxygen-deficient films. Interface distances and adhesion are particularly sensitive to the choice of the approximation. Satisfactory matching with the experiment is obtained with the DFT-optB88 functional. Charge transfer, work function and vacancy characteristics are little influenced by the method.