The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies

• Main Authors: Roya Ahmadi, Elaheh Sadat Mirkamali
• Format: Article
• Language: English
• Published: Iranian Chemical Science and Technologies Association 2014-12-01
• Series: International Journal of New Chemistry
• Subjects: dft; glutamine; homo/lumo; electrophilicity
• Online Access: http://www.ijnc.ir/article_14742_7b0d70f3e9c0f239af81db73af9812b1.pdf

Using the Computational methods, the interaction effect  of Glutamine 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 Glutamine on Graphene was investigated through attachment to two different base positions. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO values and related parameters like Electrophilicity scale, chemical hardness, Chemical potential, and the maximum amount of electronic charge transferred. The results of this investigation also show that the attachment of Glutamine 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.