Oxygen induced segregation of copper to Ag/Cu(1 0 0) surface

Teija Kangas; N. Nivalainen; H. Pitkänen; A. Puisto; M. Alatalo; K. Laasonen

doi:10.1016/j.susc.2006.01.128

Oxygen induced segregation of copper to Ag/Cu(1 0 0) surface

Teija Kangas, N. Nivalainen, H. Pitkänen, A. Puisto, M. Alatalo, K. Laasonen

Not published at Aalto University

Research output: Contribution to journal › Article › Scientific › peer-review

7 Citations (Scopus)

Abstract

We have studied oxygen induced segregation of copper on Ag/Cu(1 0 0) surface using DFT methods. We calculated the energetics for the ideal and reconstructed copper surfaces having a layer of silver in different depths of the slab with different oxygen coverages. With no oxygen present, the preferred location of silver atoms was the topmost layer. At the coverage 0.5 ML and higher our results support the experimental observation of Hirsimäki et al. that copper replaces silver in the topmost layer of the surface when the surface is in contact with oxygen [M. Hirsimäki, M. Lampimäki, K. Lahtonen, I. Chorkendorff, M. Valden, Surf. Sci. 583 (2005) 157].

Original language	English
Pages (from-to)	4103-4107
Number of pages	5
Journal	Surface Science
Volume	600
Issue number	18
DOIs	https://doi.org/10.1016/j.susc.2006.01.128
Publication status	Published - 15 Sept 2006
MoE publication type	A1 Journal article-refereed

Keywords

Copper
Density functional calculations
Metal alloys
Oxidation
Oxygen
Silver
Surface alloy
Surface segregation

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10.1016/j.susc.2006.01.128

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title = "Oxygen induced segregation of copper to Ag/Cu(1 0 0) surface",

abstract = "We have studied oxygen induced segregation of copper on Ag/Cu(1 0 0) surface using DFT methods. We calculated the energetics for the ideal and reconstructed copper surfaces having a layer of silver in different depths of the slab with different oxygen coverages. With no oxygen present, the preferred location of silver atoms was the topmost layer. At the coverage 0.5 ML and higher our results support the experimental observation of Hirsim{\"a}ki et al. that copper replaces silver in the topmost layer of the surface when the surface is in contact with oxygen [M. Hirsim{\"a}ki, M. Lampim{\"a}ki, K. Lahtonen, I. Chorkendorff, M. Valden, Surf. Sci. 583 (2005) 157].",

keywords = "Copper, Density functional calculations, Metal alloys, Oxidation, Oxygen, Silver, Surface alloy, Surface segregation",

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T1 - Oxygen induced segregation of copper to Ag/Cu(1 0 0) surface

AU - Kangas, Teija

AU - Nivalainen, N.

AU - Pitkänen, H.

AU - Puisto, A.

AU - Alatalo, M.

AU - Laasonen, K.

PY - 2006/9/15

Y1 - 2006/9/15

N2 - We have studied oxygen induced segregation of copper on Ag/Cu(1 0 0) surface using DFT methods. We calculated the energetics for the ideal and reconstructed copper surfaces having a layer of silver in different depths of the slab with different oxygen coverages. With no oxygen present, the preferred location of silver atoms was the topmost layer. At the coverage 0.5 ML and higher our results support the experimental observation of Hirsimäki et al. that copper replaces silver in the topmost layer of the surface when the surface is in contact with oxygen [M. Hirsimäki, M. Lampimäki, K. Lahtonen, I. Chorkendorff, M. Valden, Surf. Sci. 583 (2005) 157].

AB - We have studied oxygen induced segregation of copper on Ag/Cu(1 0 0) surface using DFT methods. We calculated the energetics for the ideal and reconstructed copper surfaces having a layer of silver in different depths of the slab with different oxygen coverages. With no oxygen present, the preferred location of silver atoms was the topmost layer. At the coverage 0.5 ML and higher our results support the experimental observation of Hirsimäki et al. that copper replaces silver in the topmost layer of the surface when the surface is in contact with oxygen [M. Hirsimäki, M. Lampimäki, K. Lahtonen, I. Chorkendorff, M. Valden, Surf. Sci. 583 (2005) 157].

KW - Copper

KW - Density functional calculations

KW - Metal alloys

KW - Oxidation

KW - Oxygen

KW - Silver

KW - Surface alloy

KW - Surface segregation

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U2 - 10.1016/j.susc.2006.01.128

DO - 10.1016/j.susc.2006.01.128

M3 - Article

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SN - 0039-6028

VL - 600

SP - 4103

EP - 4107

JO - Surface Science

JF - Surface Science

IS - 18

ER -

Oxygen induced segregation of copper to Ag/Cu(1 0 0) surface

Abstract

Keywords

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