Conversions Of Localized Excess Electrons And Spin States Under External Electric Field: Inter-Cage Electron-Transfer Isomer (C20f20)(3)&K-2

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.