Event Title

Charge Analysis of Electronic Organoferroelectrics

Presenter Information

Moises Romero

Presentation Type

Oral Presentation

College

College of Natural Sciences

Major

Chemistry and Biochemistry

Session Number

2

Location

RM 215

Faculty Mentor

Dr. Kimberly Cousins

Juror Names

Moderator: Dr. Kimberly Cousins

Start Date

5-18-2017 2:50 PM

End Date

5-18-2017 3:10 PM

Abstract

Cocrystals of tetrathiafulvalene (TTF) and tetrachloro-1,4-benzoquinone (Chloranil) are known electronic organoferroelectrics. Electronic organoferroelectrics occur by going from a neutral state to an ionic state which then exchange charge. Organoferroelectrics have electronic applications such as data storage. This study seeks to create a screening method to potentially predict other charge transfer organoferroelectrics. Charge calculations on crystals were done with Bader charge analysis using VASP 5.4.1. With vdw-DF-optPBE. Calculations were done on the Pn and P21 space groups for TTF and Chloranil: full crystal dimers and monomers of the cocrystals charges were calculated. Charge differences were calculated to determine a trend, and compare to results from the Spartan software.

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May 18th, 2:50 PM May 18th, 3:10 PM

Charge Analysis of Electronic Organoferroelectrics

RM 215

Cocrystals of tetrathiafulvalene (TTF) and tetrachloro-1,4-benzoquinone (Chloranil) are known electronic organoferroelectrics. Electronic organoferroelectrics occur by going from a neutral state to an ionic state which then exchange charge. Organoferroelectrics have electronic applications such as data storage. This study seeks to create a screening method to potentially predict other charge transfer organoferroelectrics. Charge calculations on crystals were done with Bader charge analysis using VASP 5.4.1. With vdw-DF-optPBE. Calculations were done on the Pn and P21 space groups for TTF and Chloranil: full crystal dimers and monomers of the cocrystals charges were calculated. Charge differences were calculated to determine a trend, and compare to results from the Spartan software.