Ab initio Calculations of Copper Nanostructures of MgO Substrate
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Published:2004-07
Issue:
Volume:99-100
Page:219-222
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ISSN:1662-9779
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Container-title:Solid State Phenomena
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language:
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Short-container-title:SSP
Author:
Sychev O.1,
Zhukovskii Y.F.2,
Kotomin Eugene A.3,
Borstel G.
Affiliation:
1. Universität Osnabrück
2. Latvian State University
3. Max Planck Institute for Solid State Research
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.
Publisher
Trans Tech Publications, Ltd.
Subject
Condensed Matter Physics,General Materials Science,Atomic and Molecular Physics, and Optics