Work Function of Oxide Ultrathin Films on the Ag(100) Surface

详细信息    查看全文

• 作者：Luca Sementa ; Giovanni Barcaro ; Fabio R. Negreiros ; Iorwerth O. Thomas ; Falko P. Netzer ; Anna Maria Ferrari ; Alessandro Fortunelli
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：February 14, 2012
• 年：2012
• 卷：8
• 期：2
• 页码：629-638
• 全文大小：434K
• 年卷期：v.8,no.2(February 14, 2012)
• ISSN：1549-9626

文摘

Theoretical calculations of the work function of monolayer (ML) and bilayer (BL) oxide films on the Ag(100) surface are reported and analyzed as a function of the nature of the oxide for first-row transition metals. The contributions due to charge compression, charge transfer and rumpling are singled out. It is found that the presence of empty d-orbitals in the oxide metal can entail a charge flow from the Ag(100) surface to the oxide film which counteracts the decrease in the work function due to charge compression. This flow can also depend on the thickness of the film and be reduced in passing from ML to BL systems. A regular trend is observed along first-row transition metals, exhibiting a maximum for CuO, in which the charge flow to the oxide is so strong as to reverse the direction of rumpling. A simple protocol to estimate separately the contribution due to charge compression is discussed, and the difference between the work function of the bare metal surface and a Pauling-like electronegativity of the free oxide slabs is used as a descriptor quantity to predict the direction of charge transfer.