EFFECT OF OPTIMIZATION SEQUENCE ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF IMPURITY ADDED C20 FULLERENE: A DFT ASSESMENT

Due to its advantages over experimental works, density functional theory as a computational approach provides many insights before going over the expensive and timely costs of experimental studies. However, the time required to perform a computational study depends on the number of atoms or size of the investigated molecular system and the capacity of the computational sources. In the framework of this study, we have investigated different optimization procedures to see the effect on optimization energy, electronic parameters and some important structural parameters by using modified fullerene-C20. The question that was tried to be answered here is, independent of the computational source, “do we really have to build a given molecular system from the very beginning of its components or can the final structure be directly optimized?”. The preliminary results suggested very small differences such as (1-2) cm-1 for OH vibrations, 0.003 Å for inter atomic distances at the interaction sites and 0.003-0.018 eV energy alterations for frontier molecular orbitals. The results suggest a way to room more space and time for further studies based on impurity added C20-fullerenes.