بدون زمان بندی
نویسندگان: Maedeh Kamel, Kamal Mohammadifard
زمان بندی: بدون زمان بندی
برچسب: Nanocomputation and Modeling
خلاصه مقاله: In the current study, we have investigated the adsorption of Leucine amino acid on the surface of the graphene for....
In the current study, we have investigated the adsorption of Leucine amino acid on the surface of the graphene for different configurations using quantum mechanics methods. The calculations are performed using density functional theory at the ωB97XD/6-31G** level to calculate the optimized geometries, energies and quantum molecular descriptors in the gas phase and the water solution. The obtained results determine the stability and reactivity of the considered structures. The negative values of the adsorption and solvation energies demonstrate that all designed configurations are stable and the interaction of the Leucine molecule with the graphene is a spontaneous process. Also, it is observed that by the interaction of Leucine with the graphene, the amounts of gap energy and chemical hardness are decreased, while those of chemical potential and electrophilicity index are increased. It means that the interaction of Leucine with graphene leads to an increase in reactivity. The thermodynamic results suggested that substitution the interaction of amino acid with the graphene leads to a more negative in the value of the Gibbs energy and subsequent spontaneous process.