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

^*Corresponding author for this work

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

University of Latvia
Osnabrück University
Ben-Gurion University of the Negev
Technion-Israel Institute of Technology
Northwestern University
University of Haifa

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

22 Citations (Scopus)

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
Publication status	Published - 20 Jun 2001

Keywords

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

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10.1016/S0039-6028(00)01010-4

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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",

year = "2001",

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

language = "English",

volume = "482-485",

pages = "66--72",

journal = "Surface Science",

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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

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 - https://www.scopus.com/pages/publications/0035919035

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

Keywords

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