The influence of Tyrozine on energetic property in Graphene Oxide: A DFT studies

Document Type : Research Paper




Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene was
investigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31G
was used, and the interaction effects of Tyrosine on Graphene was investigated through attachment
to three different base positions. Different parameters such as energy levels, the amount of
Chemical Shift in different atoms, the amount of HOMO/LUMO was determined and related
parameters like Electrophilicity scale, chemical hardness, Chemical potential, and the maximum
amount of electronic charge transferred. The Graphene oxide has the capability to act as adrug
nano carrier and also as a mixture with special electrical properties. The results of this
investigation also show that the attachment of Tyrosine Amino acid, as an organic compound, to
the chemical structure of Graphene can change these capabilities to a great extent and also increase
the role that this mixture already plays in medical, Pharmaceutical, and electronic industries.