scholarly journals Conversions of localized excess electrons and spin states under external electric field: Inter‐cage electron‐transfer isomer ( C 20 F 20 ) 3 & K 2

2021 ◽  
Vol 121 (10) ◽  
Author(s):  
Jia‐Min Tang ◽  
Yin‐Feng Wang ◽  
Qin Tian ◽  
Xue‐Xia Liu ◽  
Zhijun Wang ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electric Field ◽  
External Electric Field ◽  
Spin States ◽  
Excess Electrons

scholarly journals Conversions of Localized Excess Electrons and Spin States under External Electric Field: Inter-Cage Electron-transfer Isomer (C20F20)3&K2

2020 ◽  
Author(s):  
Jia-Min Tang ◽  
Yin-Feng Wang ◽  
Tian Qin ◽  
Xue-Xia Liu ◽  
Zhijun Wang ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electric Field ◽  
External Electric Field ◽  
Singlet State ◽  
Lone Pair ◽  
Open Shell ◽  
Spin States ◽  
New Members ◽  
Excess Electrons ◽  
State 1

By doping two potassium atoms among three CF cages, peanut-shaped single molecular solvated dielectron (CF)&K 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 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 (CF)&K , the following spin states are ground state: 1) triplet state in field ranges of -120 × 10 < F < -30 × 10 au and 30 × 10 < F < 111 × 10 au; 2) CS singlet state in range of F ≥ 111 × 10 and ≤ -120 × 10 au; 3) OS singlet state in ranges of -30 × 10 ≤ F ≤ -5 × 10 au and 5 × 10 ≤ F ≤ 30 × 10 au.

Vibronic quantized tunneling controlled photoinduced electron transfer in an organic solar cell subjected to an external electric field

2017 ◽  
Vol 19 (24) ◽  
pp. 16105-16112 ◽  
Author(s):  
Peng Song ◽  
Qiao Zhou ◽  
Yuanzuo Li ◽  
Fengcai Ma ◽  
Mengtao Sun
Keyword(s):  
Electron Transfer ◽  
Solar Cell ◽  
Electric Field ◽  
External Electric Field ◽  
Photoinduced Electron Transfer ◽  
Organic Solar Cell

In this work, vibration-resolved photoinduced electron transfer of an organic conjugated D⋯A system subjected to an external electric field was theoretically investigated.

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