We carried out first-principles density-functional theory calculations to study the work of separation for five different metal-metal interfaces, each of them comprising thin layers of selected metals (Cr, W, Ta, Al or Ti) lying on top of Au surfaces. We found that the highest work of separation is obtained for one-atom-thick layers. Increasing the number of atomic layers leads the work of separation to oscillate with the thickness, and ultimately tend to a limiting value for a large number of layers. Interestingly, for most cases the lowest work of separation is obtained for two-atom layers. We find that this behaviour is mirrored by the quantity of charge transferred between the two metals on the one hand, and their spatial distance on the other.
Keywords: DFT; metallic interfaces; thin metallic adlayers; work of separation.
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