Title of article
First principles slab calculations of the regular Cu/MgO(0 0 1) interface
Author/Authors
Zhukovskii، نويسنده , , Yuri F. and Kotomin، نويسنده , , Eugene A. and Fuks، نويسنده , , David M. Dorfman، نويسنده , , Simon، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2004
Pages
8
From page
122
To page
129
Abstract
Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(0 0 1) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(0 0 1) interface.
Keywords
Density functional calculations , Copper , Adhesion , Magnesium oxides , Ab initio quantum chemical methods and calculations
Journal title
Surface Science
Serial Year
2004
Journal title
Surface Science
Record number
1696888
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