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Conversions of localized excess electrons and spin states under external electric field: Inter‐cage electron‐transfer isomer (C20F20)3&K2.
- Source :
-
International Journal of Quantum Chemistry . 5/15/2021, Vol. 121 Issue 10, p1-12. 12p. - Publication Year :
- 2021
-
Abstract
- By doping two potassium atoms among three C20F20 cages, peanut‐shaped single molecular solvated dielectron (C20F20)3&K2 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 (×10−4 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&K2, 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ELECTRON spin states
*EXCESS electrons
*ELECTRIC fields
*SOLVATION
Subjects
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 121
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 149598106
- Full Text :
- https://doi.org/10.1002/qua.26614