Atomistic modelling of gibbsite: surface structure and morphology

Authors
Fleming, S Rohl, A Lee, MY Gale, J Parkinson, G
Citation
S. Fleming et al., Atomistic modelling of gibbsite: surface structure and morphology, J CRYST GR, 209(1), 2000, pp. 159-166
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CRYSTAL GROWTH
ISSN journal
00220248 → ACNP
Volume
209
Issue
1
Year of publication
2000
Pages
159 - 166
Database
ISI
SICI code
0022-0248(200001)209:1<159:AMOGSS>2.0.ZU;2-H
Abstract
We have developed interatomic potentials that fit multiple hydroxide system s, including gibbsite. These potentials have been used to compute the equil ibrium and growth morphologies of gibbsite. The results compared favourably to experimental data, reproducing all observed faces. In addition, the con figuration and coordination of surface aluminium atoms were found to exert a major influence on the morphology. (C) 2000 Elsevier Science B.V. All rig hts reserved.