Abstrato

Study of Electronic and Dielectric Properties of Fluorinated Pyridine-2-dicarboxamide.

Sreepad HR

The structure of Pyridine-2-dicarboxamide has been simulated and optimized using energy minimization technique of First-principles calculations based on DFT. Then it is fluorinated by replacing two hydrogen atoms by two fluorine atoms and the structure was again optimized. Electron density of states calculation has been done which gives a Band gap of 0.6 eV. Dielectric constant and polarizability have been computed. The value of dielectric constant in fluorinated Pyridine-2-dicarboxamide comes out to be 3.84, 6.66 and 5.44 along X, Y and Z axes respectively and the average value comes out to be 5.31. Polarizability in fluorinated Pyridine-2-dicarboxamide is estimated to be 26.94 Ǻ3, 36.20 Ǻ3 and 33.03 Ǻ3 along X, Y and Z axes respectively and the average value comes out to be 32.06 Ǻ3.