Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

David Fuks; Yuri F. Zhukovskii; Eugene A. Kotomin; Donald E. Ellis

doi:10.1016/j.susc.2006.02.014

Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

David Fuks, Yuri F. Zhukovskii^*, Eugene A. Kotomin, Donald E. Ellis

^*Corresponding author for this work

Physics and Astronomy

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

19 Scopus citations

Abstract

In order to understand the difference in metallic film growth modes on perfect and defective oxide substrates, we have combined ab initio B3LYP periodic calculations on the slab models of the corresponding Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. For a defectless magnesia surface, we confirm the experimentally observed submonolayer growth of 3D metallic islands (Ag possesses a higher trend than Cu). Formation of F_s centers (neutral O vacancies) on the substrate markedly enhances metal atom adsorption as compared to physisorption over regular sites on a defect-free substrate. For the first time, we predict that the presence of these surface defects (beginning with concentrations of 5% for Cu and 22% for Ag) can stimulate the growth of uniform 2D metallic sublayers.

Original language	English (US)
Pages (from-to)	L99-L104
Journal	Surface Science
Volume	600
Issue number	9
DOIs	https://doi.org/10.1016/j.susc.2006.02.014
State	Published - May 1 2006

Funding

This study was partly supported by the MRSEC program of the National Science Foundation (DMR-0076091) at the Materials Research Center of Northwestern University, Evanston, USA. The authors kindly thank A.M. Stoneham for fruitful discussions.

Keywords

Ab initio calculations
Ag and Cu adsorbates
Defective MgO substrate
Metal film growth
Statistical thermodynamics approach

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/j.susc.2006.02.014

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title = "Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study",

abstract = "In order to understand the difference in metallic film growth modes on perfect and defective oxide substrates, we have combined ab initio B3LYP periodic calculations on the slab models of the corresponding Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. For a defectless magnesia surface, we confirm the experimentally observed submonolayer growth of 3D metallic islands (Ag possesses a higher trend than Cu). Formation of Fs centers (neutral O vacancies) on the substrate markedly enhances metal atom adsorption as compared to physisorption over regular sites on a defect-free substrate. For the first time, we predict that the presence of these surface defects (beginning with concentrations of 5% for Cu and 22% for Ag) can stimulate the growth of uniform 2D metallic sublayers.",

keywords = "Ab initio calculations, Ag and Cu adsorbates, Defective MgO substrate, Metal film growth, Statistical thermodynamics approach",

author = "David Fuks and Zhukovskii, {Yuri F.} and Kotomin, {Eugene A.} and Ellis, {Donald E.}",

note = "Funding Information: This study was partly supported by the MRSEC program of the National Science Foundation (DMR-0076091) at the Materials Research Center of Northwestern University, Evanston, USA. The authors kindly thank A.M. Stoneham for fruitful discussions. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

year = "2006",

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doi = "10.1016/j.susc.2006.02.014",

language = "English (US)",

volume = "600",

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T2 - A comparative ab initio simulation and thermodynamic study

AU - Fuks, David

AU - Zhukovskii, Yuri F.

AU - Kotomin, Eugene A.

AU - Ellis, Donald E.

N1 - Funding Information: This study was partly supported by the MRSEC program of the National Science Foundation (DMR-0076091) at the Materials Research Center of Northwestern University, Evanston, USA. The authors kindly thank A.M. Stoneham for fruitful discussions. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2006/5/1

Y1 - 2006/5/1

N2 - In order to understand the difference in metallic film growth modes on perfect and defective oxide substrates, we have combined ab initio B3LYP periodic calculations on the slab models of the corresponding Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. For a defectless magnesia surface, we confirm the experimentally observed submonolayer growth of 3D metallic islands (Ag possesses a higher trend than Cu). Formation of Fs centers (neutral O vacancies) on the substrate markedly enhances metal atom adsorption as compared to physisorption over regular sites on a defect-free substrate. For the first time, we predict that the presence of these surface defects (beginning with concentrations of 5% for Cu and 22% for Ag) can stimulate the growth of uniform 2D metallic sublayers.

AB - In order to understand the difference in metallic film growth modes on perfect and defective oxide substrates, we have combined ab initio B3LYP periodic calculations on the slab models of the corresponding Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. For a defectless magnesia surface, we confirm the experimentally observed submonolayer growth of 3D metallic islands (Ag possesses a higher trend than Cu). Formation of Fs centers (neutral O vacancies) on the substrate markedly enhances metal atom adsorption as compared to physisorption over regular sites on a defect-free substrate. For the first time, we predict that the presence of these surface defects (beginning with concentrations of 5% for Cu and 22% for Ag) can stimulate the growth of uniform 2D metallic sublayers.

KW - Ab initio calculations

KW - Ag and Cu adsorbates

KW - Defective MgO substrate

KW - Metal film growth

KW - Statistical thermodynamics approach

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VL - 600

SP - L99-L104

JO - Surface Science

JF - Surface Science

IS - 9

ER -

Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

Abstract

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Keywords

ASJC Scopus subject areas

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