Issue 36, 2015

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

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

Article information

Article type
Paper
Submitted
18 2月 2015
Accepted
23 3月 2015
First published
24 3月 2015

CrystEngComm, 2015,17, 6890-6894

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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