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Metals 2014, 4(2), 108-117; doi:10.3390/met4020108
Article

Surface Growth and Diffusion Energetics of Ag Monolayers on Cu (001)

Received: 9 February 2014; in revised form: 14 March 2014 / Accepted: 26 March 2014 / Published: 4 April 2014
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Abstract: The growth of Ag monolayers on Cu (001) was studied by periodic Density Functional Theory (DFT). Despite the limited solid solubility of Ag in Cu, the growth of a single Ag overlayer on Cu (001) was predicted as feasible. In contrast, the growth of consecutive Ag monolayers was found to be energetically forbidden. Inter-diffusion of Ag monolayers into Cu was raised as a possibility but it was dependent on the sequence in which the Ag monolayers were introduced into the Cu bulk. The Ag layers preferred to be kept neither too far apart nor too close to each other, the optimum spacing between two Ag monolayers determined to be that of two consecutive Cu layers. Ag diffusion mediated tensile stress in the Cu cell by causing an increase of the unit cell constant by as much as 22%. Interactions between the Ag and Cu species also involved a degree of covalency. In general, progression of a surface Ag monolayer into the Cu bulk involved charge depletion over the Ag species and a simultaneous charge concentration over neighboring Cu atoms; this mechanism was found to influence Cu up to a depth of four surface layers.
Keywords: Ag monolayers; Cu (001); surface alloying; surface growth; diffusion; ab initio energetics; epitaxial growth Ag monolayers; Cu (001); surface alloying; surface growth; diffusion; ab initio energetics; epitaxial growth
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Antipas, G.S. Surface Growth and Diffusion Energetics of Ag Monolayers on Cu (001). Metals 2014, 4, 108-117.

AMA Style

Antipas GS. Surface Growth and Diffusion Energetics of Ag Monolayers on Cu (001). Metals. 2014; 4(2):108-117.

Chicago/Turabian Style

Antipas, Georgios S. 2014. "Surface Growth and Diffusion Energetics of Ag Monolayers on Cu (001)." Metals 4, no. 2: 108-117.


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