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(Invited) Computational Understanding of the Metal Valence Orbitals and Their Effects in Endohedral Metallofullerenes

Monday, 30 May 2022: 09:00
West Meeting Room 202 (Vancouver Convention Center)
P. Jin (Hebei University of Technology)
Endohedral metallofullerenes (EMFs) feature unique core-shell structures. A central issue is how to correctly describe the intracluster and metal-cage interactions, which are critical for understanding their structures, stabilities and various properties. The previous theoretical studies are mostly limited to conventional metal valence orbitals, and they not only ignore the contributions of other important orbitals, but also pay no attention to the dynamic change of these valence orbitals upon the changed cage cavity.

Very recently, we investigated various kinds of EMFs to determine their real metal valence orbitals by using detailed wave function analysis. The basis set truncation method was then used to disclose the effects of each of these orbitals in many important aspects including structure, encapsulation stability, electronic properties, bonding pattern, chemical reactivity, metal dynamics, and various spectral behaviors. Furthermore, the relationship between the valence orbitals and their effects with metal element type, structure of internal metallic species, cage size, cage shape and topology was explored. By this thorough investigation, we redefined the real metal valence orbitals inside different carbon cages, and summarized their change rule under different environments to give more insights into the EMFs.