Show simple item record

dc.contributor.authorNalbach, M.
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorKlassen, S.
dc.contributor.authorSchäfer, S.
dc.contributor.authorGale, J.
dc.contributor.authorBechstein, R.
dc.contributor.authorKühnle, A.
dc.identifier.citationNalbach, M. and Raiteri, P. and Klassen, S. and Schäfer, S. and Gale, J. and Bechstein, R. and Kühnle, A. 2017. Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface. Journal of Physical Chemistry C. 121 (39).

© 2017 American Chemical Society. Control of molecular self-Assembly at solid- liquid interfaces is challenging due to the complex interplay between molecule-molecule, molecule-surface, molecule- solvent, surface-solvent, and solvent-solvent interactions. Here, we use in-situ dynamic atomic force microscopy to study the self-Assembly of Benzopurpurine 4B into oblong islands with a highly ordered inner structure yet incommensurate with the underlying calcite (10.4) surface. Molecular dynamics and free energy calculations provide insights by showing that Benzopurpurine 4B molecules do not anchor to the surface directly but instead assemble on top of the second hydration layer. This seemingly peculiar behavior was the n rationalized by considering that hydrophobic molecules placed atop the second water layer cause the least distortion to the existing hydration structure. Further experiments for the adsorption of Benzopurpurine 4B on other minerals indicate that the specific interfacial water structure on calcite is decisive for rationalizing the self-Assembly of Benzopurpurine 4B in this system.

dc.publisherAmerican Chemical Society
dc.titleWhere is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface
dc.typeJournal Article
dcterms.source.titleJournal of Physical Chemistry C
curtin.departmentDepartment of Chemistry
curtin.accessStatusFulltext not available

Files in this item


This item appears in the following Collection(s)

Show simple item record