The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory

Abstract

Density functional theory (DFT) calculations for the crystal structures of polymorphs of the glycine zwitterion are reported; with unit cell parameters constrained at experimentally determined values, energy minimized configurations for three known glycine polymorphs are in good agreement with crystallographically determined structures, and the calculated energies are in qualitative agreement with observed lattice stabilities.