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SUMMARY:2D molecular self assembly - quantifying electrostatic interaction
 s in monolayers of charged molecules with CDFT - Valerie Vaissier\, Imperi
 al College London
DTSTART:20141105T110000Z
DTEND:20141105T114000Z
UID:TALK55663@talks.cam.ac.uk
CONTACT:Dr. Mike Towler
DESCRIPTION:Molecular materials in electronic devices\, such as Dye Sensit
 ized Solar Cells (DSSC) or photocatalytic systems for water-splitting\, ar
 e 2D self assembled monolayers. This implies that intermolecular forces co
 ntrol the architecture\, hence the properties\, of these systems. Since th
 is phenomenon is difficult to characterize experimentally\, there is a dem
 and for simulations to assist the design of electronic devices. However\, 
 it is challenging for two reasons. First\, it requires precise calculation
 s to capture the effect of the weak intermolecular forces among the covale
 nt interactions which bind the atoms together. Second\, relatively big sys
 tems are needed (at least a pair of molecules) within which a charge (exce
 ss electron) is locally distributed.\n\nIn this talk\, I am going to prese
 nt charge constrained DFT (CDFT) calculations on electron transfer systems
 . CDFT overcome conventional DFT by providing a means to calculate the ele
 ctronic structure of a pair of charged molecules. The focus is going to be
  on quantifying electrostatic interactions as a function of the intermolec
 ular separation. This allows me to calculate more accurately the reorganiz
 ation energy of charge transfer and link the kinetics of charge transport 
 to the structure of a given molecular monolayer.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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