The effect of Glutamine on conductivity and energetic propertiesin Graphene: A DFT studies

Using the Computational methods, the interaction effect of Glutamine Amino acid onGraphene was investigated. For this purpose, the Density Functional Theory) DFT( in theground state of 6-31G was used, and the interaction effects of Glutamine on Graphene wasinvestigated through attachment to two different base positions. Different parameters such asenergy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMOvalues and related parameters like Electrophilicity scale, chemical hardness, Chemicalpotential, and the maximum amount of electronic charge transferred. The results of thisinvestigation also show that the attachment of Glutamine Amino acid, as an organiccompound, to the chemical structure of Graphene can change these capabilities to a greatextent and also increase the role that this mixture already plays in medical, Pharmaceutical,and electronic industries.

کلیدواژه ها:

DFT ، Glutamine ، HOMO/LUMO ، Electrophilicity