Journal
PHYSICAL REVIEW B
Volume 87, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.041402
Keywords
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Funding
- University of Nebraska-Lincoln Research Council
- National Science Foundation through the Materials Research Science and Engineering Center [DMR-0213808]
- National Science Foundation through NSF Grants [DMR-0747704, EPS-1004094]
- Department of Defense [W911NF-12-1-0080]
- Center for Computational Research at the University at Buffalo
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0747704] Funding Source: National Science Foundation
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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. DOI: 10.1103/PhysRevB.87.041402
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