Abstract

Prediction of new polymorph of glycine and study of electronic and dielectric properties:Afirst-principles study

Author(s): H.R.Sreepad

First-principles calculations based on Density Functional Theory have been done on an important Amino acid Glycine. Its structure has been simulated and variable cell calculations based on energy minimization technique give a new polymorph of Glycine showing triclinic unit cell with lattice parameters a=4.15Å, b=14.30Å, c=5.53Å, á=97.35deg, â=101.65deg and ã=98.46deg. Volume of the unit cell is found to be 313.8Å3. Band gap in case of this polymorph of Glycine comes out to be 3.43eV. This value is in the range exhibited by Non-linear Optical (NLO) materials. The value of dielectric constant comes out to be 2.30, 2.29 and 2.61 along X, Y and Z axes respectively and its average value comes out to be 2.4. Molecular packing in this polymorph of Glycine is similar to that in case of á-Glycine.