Effect of alkaline elements on the structure and electronic properties of glycine

Abstract

This study is introduced to investigate the activity of Glycine as a result of decoration with alkali metals such as Li, Na and K, and with alkaline earth metals like Be, Mg and Ca. Density functional theory (DFT) quantum mechanical calculations are performed to confirm total dipole moment (TDM), HOMO/LUMO band gap energy, electrostatic potentials (ESP) and geometrical parameters (bond length and bond angles) for all models under study. Due to the decoration, TDM increased, HOMO/LUMO band gap energy increased, molecular ESP is changed, bond length increased, and also bond angles changed due to the interaction that occurred between Glycine and metals.