On the F2@C60 complex from the perspective of DFT Energy Partitioning Schemes

Subject Areas :

Mojtaba Alipour ¹ (Department of Chemistry, School of Science, Shiraz University, Shiraz 71946-84795, Iran)

Received: 2022-06-29 Accepted : 2022-10-03 Published : 2022-05-22

Keywords: noninteracting kinetic energy, steric energy, DFT, Energy partitioning scheme, F2@C60, electrostatic energy,

Abstract :

In this work, we propose to use two formalisms of energy partitioning schemes from density functional theory to peruse what energetic components govern the origin of intermolecular interactions in F2@C60 complex. The components in conventional energy partition schemes are the noninteracting kinetic, electrostatic, and exchange-correlation energies, while in the modern approach the total electronic energy is decomposed into three independent components as steric, electrostatic, and fermionic quantum. Different interacting neutral and charged units to form the F2@C60 complexes are considered as working models. With more or less different roles of different energetic terms, it is shown that the noninteracting kinetic, steric and exchange-correlation effects are the dominant factors contributing to the total interaction energy of the most stable complex, namely the triplet state of F2-@C60+ arising from the doublet charged interacting units, F2- and C60+. Reasonable and meaningful relationships among the ingredients of the two partitioning schemes under study have been observed, where the role of the aforementioned contributions is showcased. The findings of this study can pave the way to appreciate important contributions affecting the intermolecular interactions in endohedral complexes not only for future experimental and computational design but also for theoretical developments of novel energy partitioning schemes.