期刊
CHEMICAL PHYSICS LETTERS
卷 759, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2020.138046
关键词
Carbon radical; Electronic structure; g tensor; Density functional theory; Organic semiconductor
资金
- National Natural Science Foundation (NSF) for Distinguished Young Scholars of China [21525101]
- NSF of Hubei Province innovation group project [2017CFA006]
- Science and Technology Research Project of Hubei Province Department of Education [D20191001]
- NSF of Hubei University
- NSF of Guangxi Province [2017GXNSFDA198040]
- BAGUI talent program [2019AC26001]
- Project of Talents Highland of Guangxi Province
L6 center dot HCl center dot 3CH(3)OH crystal was assigned as HL6(+)center dot C1(-)center dot 3CH(3)OH. Calculations on radical L6, oxidized cation L6(+), reduced anion L6(-), and protonated radical HL6(+) favour a L6(+) nature rather than HL6(+). Spin and charge distributions of L6(+) explain its stability. Calculated g tensors for L6 and HL6(+) of g(perpendicular to) = 2.0031 and g(//) = 2.0024 correspond well with other carbon radicals such as methyl radical (2.0025). The much larger experimental g tensors of 2.0130 and 2.0105 are questionable. L6 is predicted to be good ambipolar semiconductor with balanced hole and electron mobilities showing potential applications as OLED and solar cell.
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