Author/Authors :
نادري، فرشته نويسنده Department of Chemistry, Shahr-e- Qods branch, Islamic Azad University, Shahr-e Qods, Tehran, Iran. Naderi, Fereshteh , كرمي، علي نويسنده karami, ali , نادري، بهجت نويسنده Shahr-e- Qods branch, Islamic Azad University, Shahr-e Qods, Tehran, Iran Naderi, Behjat
Abstract :
The Density Functional Theory (DFT) based method B3LYP/6-31G** were carried out to study the interaction of carbon nanostructure with glycine. Formation energy of compounds, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO band gap were calculated. We present a theoretical study of the binding of amino acids (AA, namely glycine, Gly) to graphene (Gr), using density functional theory calculations. It is found that binding of Gly, to Gr thermodynamically favorable yet depend on the amino acid orientation and always very weak. The results presented in this work provide fundamental insights on the quantum interactions of glycine with carbon-based nanostructures and can be useful for developments in bio and nanotechnology fields.
