Paper Title:
Ab initio Calculations of Copper Nanostructures of MgO Substrate
  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.

  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, Y.F. Zhukovskii, E. A. Kotomin, G. Borstel, "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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$32.00
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