First principles slab calculations of the regular Cu/MgO(0 0 1) interface

Yuri F. Zhukovskii; Eugene A. Kotomin; David Fuks; Simon Dorfman

doi:10.1016/j.susc.2004.05.033

First principles slab calculations of the regular Cu/MgO(0 0 1) interface

Yuri F. Zhukovskii, Eugene A. Kotomin, David Fuks, Simon Dorfman

Department of Materials Engineering

Research output: Contribution to journal › Conference article › peer-review

16 Scopus citations

Abstract

Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(001) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(001) interface.

Original language	English
Pages (from-to)	122-129
Number of pages	8
Journal	Surface Science
Volume	566-568
Issue number	1-3 PART 1
DOIs	https://doi.org/10.1016/j.susc.2004.05.033
State	Published - 20 Sep 2004
Event	Proceedings of the 22nd European Conference on Surface Science - Prague, Czech Republic Duration: 7 Sep 2003 → 12 Sep 2003

Keywords

Ab initio quantum chemical methods and calculations
Adhesion
Copper
Density functional calculations
Magnesium oxides

ASJC Scopus subject areas

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

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10.1016/j.susc.2004.05.033

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title = "First principles slab calculations of the regular Cu/MgO(0 0 1) interface",

abstract = "Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(001) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(001) interface.",

keywords = "Ab initio quantum chemical methods and calculations, Adhesion, Copper, Density functional calculations, Magnesium oxides",

author = "Zhukovskii, \{Yuri F.\} and Kotomin, \{Eugene A.\} and David Fuks and Simon Dorfman",

note = "Funding Information: This study was supported by the European Centre of Excellence for Advanced Materials Research and Technology (contract no. ICA1-CT-2000-7007) and by Mittel des Promotionsprogramms in Universit{\"a}t Osnabr{\"u}ck. The authors kindly thank K. Doll, E. Heifets, and F. Illas for valuable discussions and O. Sychev for his considerable technical assistance. EAK and SD were partly supported by the Germany–Israeli Foundation. SD also thanks the KAMEA program. ; Proceedings of the 22nd European Conference on Surface Science ; Conference date: 07-09-2003 Through 12-09-2003",

year = "2004",

month = sep,

day = "20",

doi = "10.1016/j.susc.2004.05.033",

language = "English",

volume = "566-568",

pages = "122--129",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier B.V.",

number = "1-3 PART 1",

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TY - JOUR

T1 - First principles slab calculations of the regular Cu/MgO(0 0 1) interface

AU - Zhukovskii, Yuri F.

AU - Kotomin, Eugene A.

AU - Fuks, David

AU - Dorfman, Simon

N1 - Funding Information: This study was supported by the European Centre of Excellence for Advanced Materials Research and Technology (contract no. ICA1-CT-2000-7007) and by Mittel des Promotionsprogramms in Universität Osnabrück. The authors kindly thank K. Doll, E. Heifets, and F. Illas for valuable discussions and O. Sychev for his considerable technical assistance. EAK and SD were partly supported by the Germany–Israeli Foundation. SD also thanks the KAMEA program.

PY - 2004/9/20

Y1 - 2004/9/20

N2 - Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(001) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(001) interface.

AB - Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(001) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(001) interface.

KW - Ab initio quantum chemical methods and calculations

KW - Adhesion

KW - Copper

KW - Density functional calculations

KW - Magnesium oxides

UR - https://www.scopus.com/pages/publications/4544281541

U2 - 10.1016/j.susc.2004.05.033

DO - 10.1016/j.susc.2004.05.033

M3 - Conference article

AN - SCOPUS:4544281541

SN - 0039-6028

VL - 566-568

SP - 122

EP - 129

JO - Surface Science

JF - Surface Science

IS - 1-3 PART 1

T2 - Proceedings of the 22nd European Conference on Surface Science

Y2 - 7 September 2003 through 12 September 2003

ER -

First principles slab calculations of the regular Cu/MgO(0 0 1) interface

Abstract

Keywords

ASJC Scopus subject areas

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