Substituent-Stabilized Organic Dianions in the Gas Phase and Their Potential Use as Electrolytes in Lithium-Ion Batteries.
Using density functional theory and a hybrid exchange-correlation functional, a systematic study of the stability and electronic structure of neutral and multiply charged organic molecules, BnC6-nX6(n=0, 1, 2; X=H, F, CN) and BnC5-nX5(n=0, 1; X=H, F, CN) is performed. The results show that in addition to the aromaticity of the molecules, substituents play an important role in stabilizing the organic dianion complexes. In particular, it is demonstrated that CN groups are responsible for the stability of organic dianions as it has recently been found to be the case in B-cage compounds such as B12(CN)122-and CB11(CN)122-. It is also shown that the stable organic dianions B2C4(CN)62-and BC4(CN)52-might be halogen-free electrolytes in Li-ion batteries.
Department of Physics, School of Science, Beijing Jiaotong University, Beijing, 100044, China.|Department of Physics, Virginia Commonwealth University, Richmond, Virginia, 23284, USA.
Hongmin
H
Zhao
Department of Physics, Virginia Commonwealth University, Richmond, Virginia, 23284, USA.
Jian
J
Zhou
Department of Physics, Virginia Commonwealth University, Richmond, Virginia, 23284, USA. pjena@vcu.edu.
Puru
P
Jena
aromaticity; density functional theory; electron counting rules; lithium-ion batteries; multiple negatively charged clusters