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Issue 36, 2015
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Molecular modeling of (10[1 with combining macron]0) and (000[1 with combining macron]) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives

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Abstract

The mechanism of (10[1 with combining macron]0) and (000[1 with combining macron]) zinc oxide surface growth from ethanolic solution is investigated by molecular simulation. Growth steps are modelled at the maximum level of detail, i.e. by association of individual Zn2+ and OH ions. Apart from structural relaxation, a mixed quantum/classical approach is used to explicitly study the proton-transfer reactions during crystal growth. Starting from idealized surfaces, we find that the (000[1 with combining macron]) face evolves into rough landscapes composed of small islands separated by ~1 nm. On the other hand, the (10[1 with combining macron]0) growth front shows the formation of ridges encompassed by analogous 10[1 with combining macron]0 planes of the wurtzite structure. Contrary to idealized surface models, such rough surfaces obtained from explicit growth simulations enable us to identify considerable differences in both the binding site and energy for the association of growth-controlling additives. Using acetate and citrate ions as examples, we demonstrated the preferential association with peaks and kinks, respectively.

Graphical abstract: Molecular modeling of (10 [[1 with combining macron]] 0) and (000 [[1 with combining macron]] ) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives

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Publication details

The article was received on 18 Feb 2015, accepted on 23 Mar 2015 and first published on 24 Mar 2015


Article type: Paper
DOI: 10.1039/C5CE00358J
CrystEngComm, 2015,17, 6890-6894

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    Molecular modeling of (10[1 with combining macron]0) and (000[1 with combining macron]) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives

    T. Milek and D. Zahn, CrystEngComm, 2015, 17, 6890
    DOI: 10.1039/C5CE00358J

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