Ab initio calculations of ascorbic acid interacting with C61(COOH)2 complex under pressure

Ab initio calculations were performed to study the interaction between a C 61 (COOH) 2 complex with ascorbic acid under hydrostatic pressure. The system was found to support pressures sures up to 2.0 GPa, the value above which disruption of bonds was observed. At 2.0 GPa states are observed in the DOS where a HOMO-LUMO gap existed before application of the pressure. Also, the binding energy between the vitamin C and the remaining system is increased by ∼ 1.6 times when the pressure applied is 2.0 GPa.