Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 57: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge VI (joint session O/CPP/DS/TT)

O 57.7: Vortrag

Mittwoch, 3. April 2019, 16:30–16:45, H9

Dispersion corrected density functional theory studies on PVDF/hydrated aluminium nitrate composite system — •Ranjini Sarkar and Tarun Kundu — Indian Institute of Technology, Kharagpur

Electro-active polymer Polyvinylidene fluoride (PVDF) based ferroelectric composites have gained significant technological importance over conventional ceramic ferroelectrics. This article provides quantum chemical description of PVDF/ hydrated aluminium nitrate salt composite system in the light of density functional theory. Four monomer units of pristine α and β-PVDF, pure Al(NO3)3.9H2O, and PVDF/ Al(NO3)3.9H2O structures are optimized using dispersion corrected exchange correlation functional B3LYP-D and 6-311+G(d,p) basis set. Similar to the experimental findings, the current theoretical investigation also suggests that hydrogen bond interaction between PVDF and the hydrated salt molecule plays the major role for the enhancement of ferroelectric properties in this composite system. Non-covalent interaction phenomenon is elucidated on the basis of natural bond orbital analysis, Bader's quantum theory of atoms in molecules and reduced density gradient analysis. Chemical Reactivity and charge transfer mechanisms are explained using atomic-dipole corrected Hirshfeld population analysis, molecular electrostatic potential plot and frontier molecular orbital analyses, respectively.