6533b826fe1ef96bd1283b9b

RESEARCH PRODUCT

Ab initio modeling of copper adhesion on regular BaTiO3(001) surfaces

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Ab initio calculations have been performed for copper adsorption on a regular, defect-free TiO"2- and BaO-terminated (001) surfaces of a cubic BaTiO"3, using a posteriori HF-CC method as implemented into the CRYSTAL-03 computer code. To clarify the nature of the interfacial bonding, we use slab models of the Cu/BaTiO"3(001) interfaces with different one-side substrate coverages, varied from 1/8 monolayer (ML) up to 1/2 ML, over both TiO"2- and BaO-terminated surfaces. TiO"2 termination has been found to be energetically more favorable for the adsorption of copper atoms. In agreement with previous experimental and theoretical data, our calculations indicate essential contribution of atomic polarization into the interaction between Cu atoms and surface O^2^- ions. An increase of substrate coverage by copper simultaneously reduces the binding energy (per adatom) and enhances the interatomic interactions inside growing metallic film.