Presentation Title
Charge Analysis of Electronic Organoferroelectrics
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.
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.
