Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory

Abstract

Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors for proline measurement. In this regard, proline adsorption on the surface of fullerene and carbon nanocone was studied by density functional theory. For this purpose, the structures of fullerene, nanocone, proline and proline-adsorbent complexes at two different configurations were optimized geometrically. Then, IR and Frontier molecular orbital calculations were done in the temperature range of 298.15-398.15 K at 10˚ intervals. The obtained adsorption energies, adsorption enthalpy changes, Gibbs free energy variations and thermodynamic equilibrium constants showed that the adsorption of proline on the surface of nanocone is exothermic, spontaneous, one sided and experimentally feasible. In this sense, proline adsorption on the fullerene is endothermic, non-spontaneous, balanced and experimentally impossible. The achieved specific heat capacity values reveal that carbon nanocone can be used in the development of thermal sensors for the determination of proline. The effect of temperature on the adsorption process was also checked out and the results indicate that 298.15 is the optimum temperature for the studied procedure. Some HOMO-LUMO parameters such as energy gap, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also evaluated. Accordingly, the findings demonstrate that carbon nanocone can be utilized in the electrochemical determination of proline.