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Polar Metallocenes

1
Department of Earth and Environmental Sciences, Ludwig-Maximilians Universität München, Theresienstr, 41 80333 Munich, Germany
2
Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution for Science, Washington, DC 20015, USA
*
Author to whom correspondence should be addressed.
Molecules 2019, 24(3), 486; https://doi.org/10.3390/molecules24030486
Received: 24 December 2018 / Revised: 23 January 2019 / Accepted: 26 January 2019 / Published: 29 January 2019
(This article belongs to the Section Physical Chemistry)
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Abstract

Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, and computed dipole moments for the constituent molecules with a Wannier function analysis. Of the systems studied, Mn2(C9H9N)2 is the most promising as a multiferroic material, since the ground state is both polar and ferromagnetic. We found that the predicted crystalline polarizations are 30–40% higher than the values that would be obtained from the dipole moments of the isolated constituent molecules, due to the local effects of the self-consistent internal electric field, indicating high polarizabilities. View Full-Text
Keywords: metallocenes; DFT; vdW interactions; polarization; materials design metallocenes; DFT; vdW interactions; polarization; materials design
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Zhang, H.; Yavorsky, B.; Cohen, R. Polar Metallocenes. Molecules 2019, 24, 486.

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