First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Yuri F. Zhukovskii; Eugene A. Kotomin; David Fuks; Simon Dorfman; A. Marshall Stoneham; Oleg Sychev; Gunnar Borstel

doi:10.1016/j.apsusc.2003.11.044

First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Yuri F. Zhukovskii, Eugene A. Kotomin, David Fuks, Simon Dorfman, A. Marshall Stoneham, Oleg Sychev, Gunnar Borstel

Department of Materials Engineering

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

10 Scopus citations

Abstract

First principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(0 0 1) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(0 0 1) surface.

Original language	English
Pages (from-to)	298-305
Number of pages	8
Journal	Applied Surface Science
Volume	226
Issue number	1-3 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.apsusc.2003.11.044
State	Published - 15 Mar 2004

Keywords

Ab initio calculations
Copper adhesion
Cu
MgO(0 0 1) surface
Superlattice

Access to Document

10.1016/j.apsusc.2003.11.044

Cite this

@article{52c831eee07a483d83ade7338c104984,

title = "First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface",

abstract = "First principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(0 0 1) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(0 0 1) surface.",

keywords = "Ab initio calculations, Copper adhesion, Cu, MgO(0 0 1) surface, Superlattice",

author = "Zhukovskii, {Yuri F.} and Kotomin, {Eugene A.} and David Fuks and Simon Dorfman and Stoneham, {A. Marshall} and Oleg Sychev and Gunnar Borstel",

note = "Funding Information: This study was partly supported by European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (contract # ICA-I-CT-2000-7007), German-Israeli Foundation (GIF) (grant # G-703-41.10/2001 to EK and SD), and KAMEA program (SD). Authors are indebted to K. Doll, E. Heifets and F. Illas for fruitful discussions.",

year = "2004",

month = mar,

day = "15",

doi = "10.1016/j.apsusc.2003.11.044",

language = "English",

volume = "226",

pages = "298--305",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

number = "1-3 SPEC. ISS.",

}

TY - JOUR

T1 - First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

AU - Zhukovskii, Yuri F.

AU - Kotomin, Eugene A.

AU - Fuks, David

AU - Dorfman, Simon

AU - Stoneham, A. Marshall

AU - Sychev, Oleg

AU - Borstel, Gunnar

N1 - Funding Information: This study was partly supported by European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (contract # ICA-I-CT-2000-7007), German-Israeli Foundation (GIF) (grant # G-703-41.10/2001 to EK and SD), and KAMEA program (SD). Authors are indebted to K. Doll, E. Heifets and F. Illas for fruitful discussions.

PY - 2004/3/15

Y1 - 2004/3/15

N2 - First principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(0 0 1) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(0 0 1) surface.

AB - First principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(0 0 1) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(0 0 1) surface.

KW - Ab initio calculations

KW - Copper adhesion

KW - Cu

KW - MgO(0 0 1) surface

KW - Superlattice

UR - http://www.scopus.com/inward/record.url?scp=1642565396&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2003.11.044

DO - 10.1016/j.apsusc.2003.11.044

M3 - Article

AN - SCOPUS:1642565396

VL - 226

SP - 298

EP - 305

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

IS - 1-3 SPEC. ISS.

ER -

First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this