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Proton transfer in surface-stabilized chiral motifs of croconic acid
Stephen Ducharme Publications
  • Donna A. Kunkel, University of Nebraska-Lincoln
  • James Hooper, State University of New York at Buffalo
  • Scott Simpson, State University of New York at Buffalo
  • Geoffrey Rojas, University of Nebraska-Lincoln
  • Stephen Ducharme, University of Nebraska
  • Timothy Usher, California State University
  • Eva Zurek, State University of New York at Buffalo
  • Axel Enders, University of Nebraska-Lincoln
Date of this Version
1-1-2013
Citation

PHYSICAL REVIEW B 87, 041402(R) (2013); DOI: 10.1103/PhysRevB.87.041402

Comments

Copyright 2013 American Physical Society

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 hydrogenbonded 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.
Citation Information
Donna A. Kunkel, James Hooper, Scott Simpson, Geoffrey Rojas, et al.. "Proton transfer in surface-stabilized chiral motifs of croconic acid" (2013)
Available at: http://works.bepress.com/axel_enders/46/