Conversions of localized excess electrons and spin states under external electric field: Inter-cage electron-transfer isomer (C20F20)3&K2

By doping two potassium atoms among three C20F20 cages, peanut-shaped single molecular solvated dielectron (C20F20)(3)&K-2 was presented theoretically. The triplet structure with two separated excess electrons respectively inside left and middle cages (isomers I or II) are thermodynamically more stable than both open-shell (OS) and close-shell (CS) singlet ones with lone pair of excess electrons inside middle cage. Applying an oriented external electric field (x10(-4) au) of -20 or a larger one and then releasing it, left-to-right transfer occurs for both triplet excess electrons and a new kind of inter-cage electron-transfer isomers (III or IV) forms. Triplet structures (I-IV) with three redox sites may be new members of mixed-valent compounds, namely, Robin-Day Class II. For electrified I of (C20F20)(3)&K-2, the OS singlet state in small-ranges of field strengths (-30 to -5 and 5-30), triplet one in mid-ranges of field strengths (-120 to -30 and 30-111), and CS singlet one in large-ranges of field strengths (>= 111 and <=-120) are, respectively, ground states.

Automated summary

The article discusses the structure and stability of peanut-shaped single molecular solvated dielectron formed by doping two potassium atoms into C20F20 cages, as well as the possibility of electron transfer under an external electric field. The results suggest that this structure may belong to the category of mixed-valent compounds.