Presentation Title

Potential use of calculated energy differences for differentiating electronic ferroelectric dimers from non-polar compounds

Faculty Mentor

Kimberley Cousins

Start Date

18-11-2017 9:59 AM

End Date

18-11-2017 11:00 AM

Location

BSC-Ursa Minor 135

Session

Poster 1

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Ferroelectric dimers (a system consisting of two molecules stacked face to face) allow electron density to be transferred. The electron transfer enables non-polar materials to develop polarity, when an electric field is applied, changing the material’s properties. Electron transfer can potentially be modeled simply by calculating the energy difference between the dimer and monomers, using Spartan’16. Energy calculations were made with different basis sets, and delta (difference in energy between the dimer and its monomers) was determined. The values are compared to see if a more complex basis set would be able to distinguish an electronic ferroelectric dimer from a non-polar compound. Here, TTFCAN14’s energy differences are compared to that of GUQPOZ energy differences. TTFCAN14 is a known electronic ferroelectric dimer and GUQPOZ is a non-polar compound; thus comparing these systems illustrates differences between active and inactive dimers.

The structures for the dimer with systems come from Mercury (Cambridge Crystallographic Data Center). Calculations showed that, even at the highest level of theory studied, cc-pVTZ[rcc-pVTZ], the non-polar dimer had a larger energy difference (more stable dimer) than the charge transfer pair did, indicating that energy differences alone could not distinguish between likely electronic ferroelectric pairs, and non-polar pairs.

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Nov 18th, 9:59 AM Nov 18th, 11:00 AM

Potential use of calculated energy differences for differentiating electronic ferroelectric dimers from non-polar compounds

BSC-Ursa Minor 135

Ferroelectric dimers (a system consisting of two molecules stacked face to face) allow electron density to be transferred. The electron transfer enables non-polar materials to develop polarity, when an electric field is applied, changing the material’s properties. Electron transfer can potentially be modeled simply by calculating the energy difference between the dimer and monomers, using Spartan’16. Energy calculations were made with different basis sets, and delta (difference in energy between the dimer and its monomers) was determined. The values are compared to see if a more complex basis set would be able to distinguish an electronic ferroelectric dimer from a non-polar compound. Here, TTFCAN14’s energy differences are compared to that of GUQPOZ energy differences. TTFCAN14 is a known electronic ferroelectric dimer and GUQPOZ is a non-polar compound; thus comparing these systems illustrates differences between active and inactive dimers.

The structures for the dimer with systems come from Mercury (Cambridge Crystallographic Data Center). Calculations showed that, even at the highest level of theory studied, cc-pVTZ[rcc-pVTZ], the non-polar dimer had a larger energy difference (more stable dimer) than the charge transfer pair did, indicating that energy differences alone could not distinguish between likely electronic ferroelectric pairs, and non-polar pairs.