Ab initio Calculations of Copper Nanostructures of MgO Substrate

Abstract:

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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.

Info:

Periodical:

Solid State Phenomena (Volumes 99-100)

Edited by:

Witold Lojkowski and John R. Blizzard

Pages:

219-222

DOI:

10.4028/www.scientific.net/SSP.99-100.219

Citation:

O. Sychev et al., "Ab initio Calculations of Copper Nanostructures of MgO Substrate", Solid State Phenomena, Vols. 99-100, pp. 219-222, 2004

Online since:

July 2004

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Price:

$35.00

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