Hartree-Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

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

doi:10.1016/S0039-6028(00)01010-4

Hartree-Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

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

Department of Mathematics, Physics and Computer Science (Oranim Campus)

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

Abstract

Ab initio study of the Ag/MgO(0 0 1) interfaces based on a quantitative analysis of the bonding in the interfacial region is provided in the framework of Hartree-Fock approach. We are describing the way interfacial electronic and other properties evolve as a function of metal coverage. General conclusion that could be drawn from our calculations is that chemical bond formation is not important for the Ag/MgO(0 0 1) perfect interface. Physisorption of Ag atoms over surface O^2- ions associated with atomic polarization and charge redistribution in the metal planes are the dominant effects. The adhesion energy is enhanced by the interaction of the substrate Mg²⁺ ions with the surplus of electron density accumulated near the interatomic positions of the interfacial silver monolayer.

Original language	English
Pages (from-to)	66-72
Number of pages	7
Journal	Surface Science
Volume	482-485
Issue number	PART 1
DOIs	https://doi.org/10.1016/S0039-6028(00)01010-4
State	Published - 20 Jun 2001

Bibliographical note

Funding Information:
Authors are indebted to A.M. Stoneham and E. Heifets for stimulating discussions. S.D. is thankful to D.E. Ellis for kind hospitality and fruitful discussions. This study was partly supported by the Latvian Research Council (grant no. 96.666 to Y.Z. and E.K.). S.D. acknowledges the support of the Israel Ministry of Absorption.

Keywords

Ab initio quantum chemical methods and calculations
Adhesion
Magnesium oxides
Silver
Surface thermodynamics (including phase transitions)

ASJC Scopus subject areas

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

Access to Document

10.1016/S0039-6028(00)01010-4

Cite this

@article{103546408da44cfeaa89c81f05815bac,

title = "Hartree-Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface",

abstract = "Ab initio study of the Ag/MgO(0 0 1) interfaces based on a quantitative analysis of the bonding in the interfacial region is provided in the framework of Hartree-Fock approach. We are describing the way interfacial electronic and other properties evolve as a function of metal coverage. General conclusion that could be drawn from our calculations is that chemical bond formation is not important for the Ag/MgO(0 0 1) perfect interface. Physisorption of Ag atoms over surface O2- ions associated with atomic polarization and charge redistribution in the metal planes are the dominant effects. The adhesion energy is enhanced by the interaction of the substrate Mg2+ ions with the surplus of electron density accumulated near the interatomic positions of the interfacial silver monolayer.",

keywords = "Ab initio quantum chemical methods and calculations, Adhesion, Magnesium oxides, Silver, Surface thermodynamics (including phase transitions)",

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

note = "Funding Information: Authors are indebted to A.M. Stoneham and E. Heifets for stimulating discussions. S.D. is thankful to D.E. Ellis for kind hospitality and fruitful discussions. This study was partly supported by the Latvian Research Council (grant no. 96.666 to Y.Z. and E.K.). S.D. acknowledges the support of the Israel Ministry of Absorption.",

year = "2001",

month = jun,

day = "20",

doi = "10.1016/S0039-6028(00)01010-4",

language = "English",

volume = "482-485",

pages = "66--72",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "PART 1",

}

TY - JOUR

T1 - Hartree-Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

AU - Zhukovskii, Yuri F.

AU - Kotomin, Eugene A.

AU - Fuks, David

AU - Dorfman, Simon

AU - Gordon, Alex

N1 - Funding Information: Authors are indebted to A.M. Stoneham and E. Heifets for stimulating discussions. S.D. is thankful to D.E. Ellis for kind hospitality and fruitful discussions. This study was partly supported by the Latvian Research Council (grant no. 96.666 to Y.Z. and E.K.). S.D. acknowledges the support of the Israel Ministry of Absorption.

PY - 2001/6/20

Y1 - 2001/6/20

N2 - Ab initio study of the Ag/MgO(0 0 1) interfaces based on a quantitative analysis of the bonding in the interfacial region is provided in the framework of Hartree-Fock approach. We are describing the way interfacial electronic and other properties evolve as a function of metal coverage. General conclusion that could be drawn from our calculations is that chemical bond formation is not important for the Ag/MgO(0 0 1) perfect interface. Physisorption of Ag atoms over surface O2- ions associated with atomic polarization and charge redistribution in the metal planes are the dominant effects. The adhesion energy is enhanced by the interaction of the substrate Mg2+ ions with the surplus of electron density accumulated near the interatomic positions of the interfacial silver monolayer.

AB - Ab initio study of the Ag/MgO(0 0 1) interfaces based on a quantitative analysis of the bonding in the interfacial region is provided in the framework of Hartree-Fock approach. We are describing the way interfacial electronic and other properties evolve as a function of metal coverage. General conclusion that could be drawn from our calculations is that chemical bond formation is not important for the Ag/MgO(0 0 1) perfect interface. Physisorption of Ag atoms over surface O2- ions associated with atomic polarization and charge redistribution in the metal planes are the dominant effects. The adhesion energy is enhanced by the interaction of the substrate Mg2+ ions with the surplus of electron density accumulated near the interatomic positions of the interfacial silver monolayer.

KW - Ab initio quantum chemical methods and calculations

KW - Adhesion

KW - Magnesium oxides

KW - Silver

KW - Surface thermodynamics (including phase transitions)

UR - http://www.scopus.com/inward/record.url?scp=0035919035&partnerID=8YFLogxK

U2 - 10.1016/S0039-6028(00)01010-4

DO - 10.1016/S0039-6028(00)01010-4

M3 - Article

AN - SCOPUS:0035919035

SN - 0039-6028

VL - 482-485

SP - 66

EP - 72

JO - Surface Science

JF - Surface Science

IS - PART 1

ER -

Hartree-Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this