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

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia
Osnabrück University
Max Planck Institute for Solid State Research
Ben-Gurion University of the Negev
Technion-Israel Institute of Technology

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

16 Citations (Scopus)

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
Publication status	Published - 20 Sept 2004
Event	Proceedings of the 22nd European Conference on Surface Science - Prague, Czech Republic Duration: 7 Sept 2003 → 12 Sept 2003

Keywords

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

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10.1016/j.susc.2004.05.033

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@article{3ca79e764c5e4838a2068094f1f1c662,

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",

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",

note = "Proceedings of the 22nd European Conference on Surface Science ; Conference date: 07-09-2003 Through 12-09-2003",

}

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

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

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