Ab initio calculations of copper nanostructures on MgO substrate

O. Sychev; Y. F. Zhukovskii; E. A. Kotomin; G. Borstel

doi:10.4028/www.scientific.net/ssp.99-100.219

Ab initio calculations of copper nanostructures on MgO substrate

O. Sychev^*
, Y. F. Zhukovskii
, E. A. Kotomin
, G. Borstel

^*Corresponding author for this work

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

Osnabrück University
University of Latvia
Max Planck Institute for Solid State Research

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

Abstract

Ab initio slab simulations were performed for copper adhesion to a perfect MgO(001) surface using the DFT-LCGTF method as implemented in CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we considered a slab model of the Cu/MgO(001) interface with regular 1/4 monolayer (ML), 1/2 ML, 1 ML and 2 ML substrate coverages and verified the results of our calculations. In particular, the dependences of the adhesion energy per Cu atom, projections of multipole moments as well as total and projected densities of states (DOS) on the substrate coverage by a metal are analyzed. Computer simulation indicated that physical adsorption makes the dominant contribution to bonding on the regular Cu/MgO(001) interface.

Original language	English
Pages (from-to)	219-222
Number of pages	4
Journal	Solid State Phenomena
Volume	99-100
DOIs	https://doi.org/10.4028/www.scientific.net/ssp.99-100.219
Publication status	Published - 2004
Event	Proceedings of Symposium F European Materials Research Society Fall Meeting 2003 - Warsaw, Poland Duration: 15 Sept 2003 → 19 Sept 2003

Keywords

Cu/MgO(001) interface
First principles DFT calculations
Metal/oxide adhesion

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10.4028/www.scientific.net/ssp.99-100.219

Cite this

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title = "Ab initio calculations of copper nanostructures on MgO substrate",

abstract = "Ab initio slab simulations were performed for copper adhesion to a perfect MgO(001) surface using the DFT-LCGTF method as implemented in CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we considered a slab model of the Cu/MgO(001) interface with regular 1/4 monolayer (ML), 1/2 ML, 1 ML and 2 ML substrate coverages and verified the results of our calculations. In particular, the dependences of the adhesion energy per Cu atom, projections of multipole moments as well as total and projected densities of states (DOS) on the substrate coverage by a metal are analyzed. Computer simulation indicated that physical adsorption makes the dominant contribution to bonding on the regular Cu/MgO(001) interface.",

keywords = "Cu/MgO(001) interface, First principles DFT calculations, Metal/oxide adhesion",

author = "O. Sychev and Zhukovskii, \{Y. F.\} and Kotomin, \{E. A.\} and G. Borstel",

year = "2004",

doi = "10.4028/www.scientific.net/ssp.99-100.219",

language = "English",

volume = "99-100",

pages = "219--222",

journal = "Solid State Phenomena",

issn = "1012-0394",

publisher = "Trans Tech Publications Ltd",

note = "Proceedings of Symposium F European Materials Research Society Fall Meeting 2003 ; Conference date: 15-09-2003 Through 19-09-2003",

}

TY - JOUR

T1 - Ab initio calculations of copper nanostructures on MgO substrate

AU - Sychev, O.

AU - Zhukovskii, Y. F.

AU - Kotomin, E. A.

AU - Borstel, G.

PY - 2004

Y1 - 2004

N2 - Ab initio slab simulations were performed for copper adhesion to a perfect MgO(001) surface using the DFT-LCGTF method as implemented in CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we considered a slab model of the Cu/MgO(001) interface with regular 1/4 monolayer (ML), 1/2 ML, 1 ML and 2 ML substrate coverages and verified the results of our calculations. In particular, the dependences of the adhesion energy per Cu atom, projections of multipole moments as well as total and projected densities of states (DOS) on the substrate coverage by a metal are analyzed. Computer simulation indicated that physical adsorption makes the dominant contribution to bonding on the regular Cu/MgO(001) interface.

AB - Ab initio slab simulations were performed for copper adhesion to a perfect MgO(001) surface using the DFT-LCGTF method as implemented in CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we considered a slab model of the Cu/MgO(001) interface with regular 1/4 monolayer (ML), 1/2 ML, 1 ML and 2 ML substrate coverages and verified the results of our calculations. In particular, the dependences of the adhesion energy per Cu atom, projections of multipole moments as well as total and projected densities of states (DOS) on the substrate coverage by a metal are analyzed. Computer simulation indicated that physical adsorption makes the dominant contribution to bonding on the regular Cu/MgO(001) interface.

KW - Cu/MgO(001) interface

KW - First principles DFT calculations

KW - Metal/oxide adhesion

UR - https://www.scopus.com/pages/publications/8644241781

U2 - 10.4028/www.scientific.net/ssp.99-100.219

DO - 10.4028/www.scientific.net/ssp.99-100.219

M3 - Conference article

AN - SCOPUS:8644241781

SN - 1012-0394

VL - 99-100

SP - 219

EP - 222

JO - Solid State Phenomena

JF - Solid State Phenomena

T2 - Proceedings of Symposium F European Materials Research Society Fall Meeting 2003

Y2 - 15 September 2003 through 19 September 2003

ER -

Ab initio calculations of copper nanostructures on MgO substrate

Abstract

Keywords

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