R. Pilevar Shahri

[ 1 ] - The Electronic and Optical Properties of ‎Pristine, Fluorinated and Chlorinated ‎Pentacene Molecules: An ab-initio Study

   In This research the effect of fluorine and chlorine substituents on the electronic and opticalproperties of pentacene molecule have been investigated based on density functional theory as implemented in SIESTA code. The results show thatthe full replacement of hydrogen atoms with fluorine and chlorine in pentacene molecule, leads to ...