Characterization of the Metal-Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

Björn Herschend; Kersti Hermansson; Maria Alfredsson; Yuri F. Zhukovskii; Eugene A. Kotomin; Patrick W.M. Jacobs

doi:10.1021/jp030305a

Characterization of the Metal-Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

Björn Herschend
, Kersti Hermansson^*
, Maria Alfredsson
, Yuri F. Zhukovskii
, Eugene A. Kotomin
, Patrick W.M. Jacobs

^*Corresponding author for this work

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

Uppsala University
University of Latvia
Western University

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

16 Citations (Scopus)

Abstract

The nature of the metal-ceramic interaction in the Ag/MgO(001) interface is studied using periodic Hartree-Fock calculations with density functional theory a posteriori correlation corrections. Different aspects of the Ag-MgO interaction have been studied by analysis of the electronic properties: total and projected density of states, multipole moments, bond population, and the difference electron density. By linking these properties to the adsorption energy and making a comparative analysis for interfaces with different degrees of coverage and different adsorption models (one- and two-sided adsorption), a detailed description of the Ag-MgO has been acquired.

Original language	English
Pages (from-to)	11893-11899
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	107
Issue number	43
DOIs	https://doi.org/10.1021/jp030305a
Publication status	Published - 30 Oct 2003

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title = "Characterization of the Metal-Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations",

abstract = "The nature of the metal-ceramic interaction in the Ag/MgO(001) interface is studied using periodic Hartree-Fock calculations with density functional theory a posteriori correlation corrections. Different aspects of the Ag-MgO interaction have been studied by analysis of the electronic properties: total and projected density of states, multipole moments, bond population, and the difference electron density. By linking these properties to the adsorption energy and making a comparative analysis for interfaces with different degrees of coverage and different adsorption models (one- and two-sided adsorption), a detailed description of the Ag-MgO has been acquired.",

author = "Bj{\"o}rn Herschend and Kersti Hermansson and Maria Alfredsson and Zhukovskii, \{Yuri F.\} and Kotomin, \{Eugene A.\} and Jacobs, \{Patrick W.M.\}",

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T1 - Characterization of the Metal-Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

AU - Herschend, Björn

AU - Hermansson, Kersti

AU - Alfredsson, Maria

AU - Zhukovskii, Yuri F.

AU - Kotomin, Eugene A.

AU - Jacobs, Patrick W.M.

PY - 2003/10/30

Y1 - 2003/10/30

N2 - The nature of the metal-ceramic interaction in the Ag/MgO(001) interface is studied using periodic Hartree-Fock calculations with density functional theory a posteriori correlation corrections. Different aspects of the Ag-MgO interaction have been studied by analysis of the electronic properties: total and projected density of states, multipole moments, bond population, and the difference electron density. By linking these properties to the adsorption energy and making a comparative analysis for interfaces with different degrees of coverage and different adsorption models (one- and two-sided adsorption), a detailed description of the Ag-MgO has been acquired.

AB - The nature of the metal-ceramic interaction in the Ag/MgO(001) interface is studied using periodic Hartree-Fock calculations with density functional theory a posteriori correlation corrections. Different aspects of the Ag-MgO interaction have been studied by analysis of the electronic properties: total and projected density of states, multipole moments, bond population, and the difference electron density. By linking these properties to the adsorption energy and making a comparative analysis for interfaces with different degrees of coverage and different adsorption models (one- and two-sided adsorption), a detailed description of the Ag-MgO has been acquired.

UR - https://www.scopus.com/pages/publications/0242664958

U2 - 10.1021/jp030305a

DO - 10.1021/jp030305a

M3 - Article

AN - SCOPUS:0242664958

SN - 1520-6106

VL - 107

SP - 11893

EP - 11899

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 43

ER -

Characterization of the Metal-Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

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