Proton transfer in surface-stabilized chiral motifs of croconic acid

Donna A. Kunkel, James Hooper, Scott Simpson, Geoffrey A. Rojas, Stephen Ducharme, Timothy Usher, Eva Zurek, Axel Enders

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

The structure and cooperative proton ordering of two-dimensional sheets of croconic acid were studied with scanning tunneling microscopy and first-principles calculations. Unlike in the crystalline form, which exhibits a pleated, densely packed polar sheet structure, the confinement of the molecules to the surface results in hydrogen-bonded chiral clusters and networks. First-principles calculations suggest that the surface stabilizes networks of configurational isomers, which arise from direct hydrogen transfer between their constituent croconic acid monomers. Some of these configurations have a net polarization. It is demonstrated through constrained molecular dynamics simulations that simultaneous proton transfer between any two molecules can occur spontaneously. This finding is a prerequisite for the occurrence of in-plane ferroelectricity based on proton transfer in 2D sheets.

Original languageEnglish (US)
Article number041402
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number4
DOIs
StatePublished - Jan 2 2013

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