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Conversions of Localized Excess Electrons and Spin States under External Electric Field: Inter-Cage Electron-transfer Isomer (C20F20)3&K2
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  • Jia-Min Tang ,
  • Yin-Feng Wang,
  • Tian Qin,
  • Xue-Xia Liu,
  • Zhijun Wang,
  • Jiangen Huang,
  • Hua-Rong Zhang,
  • Kai Yang,
  • Zhi-Ru Li
Jia-Min Tang
Jinggangshan University
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Yin-Feng Wang
Jinggangshan University
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Tian Qin
Jinggangshan University
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Xue-Xia Liu
Jinggangshan University
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Zhijun Wang
Jinggangshan University
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Jiangen Huang
Jinggangshan University
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Hua-Rong Zhang
Jinggangshan University
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Kai Yang
Jinggangshan University
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Zhi-Ru Li
Jilin University
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Abstract

By doping two potassium atoms among three C20F20 cages, peanut-shaped single molecular solvated dielectron (C20F20)3&K2 was theoretically presented. The triplet structures with two excess electrons individually 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 (OEEF) of -20 × 10-4 au (-0.1018 V/Å) or a larger one can result in both left-to-right transfers of the two excess electrons, and then releasing the OEEF can form new kind of inter-cage electron-transfer isomers (III or IV). Each triplet I ~ IV with three redox sits may be new members of mixed-valent compounds, namely, Robin-Day Class II. For electrified I of (C20F20)3&K2 , the following spin states are ground state: 1) triplet state in field ranges of -120 × 10-4 < Fx < -30 × 10-4 au and 30 × 10-4 < F-4 < 111 × 10-4 au; 2) CS singlet state in range of Fx ≥ 111 × 10-4 and ≤ -120 × 10-4 au; 3) OS singlet state in ranges of -30 × 10-4Fx ≤ -5 × 10-4 au and 5 × 10-4Fx ≤ 30 × 10-4 au.

Peer review status:ACCEPTED

19 Nov 2020Submitted to International Journal of Quantum Chemistry
20 Nov 2020Submission Checks Completed
20 Nov 2020Assigned to Editor
24 Nov 2020Reviewer(s) Assigned
14 Dec 2020Review(s) Completed, Editorial Evaluation Pending
15 Dec 2020Editorial Decision: Revise Major
22 Dec 20201st Revision Received
24 Dec 2020Submission Checks Completed
24 Dec 2020Assigned to Editor
24 Dec 2020Reviewer(s) Assigned
08 Jan 2021Review(s) Completed, Editorial Evaluation Pending
08 Jan 2021Editorial Decision: Accept