1. The geometric and electronic transitions in body-centered-tetragonal C8: A first principle study.
- Author
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Cui, Hui-Juan, Yan, Qing-Bo, Sheng, Xian-Lei, Wang, Dong-Lin, Zheng, Qing-Rong, and Su, Gang
- Subjects
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CARBON isotopes , *CARBON nanotubes , *ALLOTROPIC transition , *ALLOTROPY , *X-ray diffraction - Abstract
The stability, geometric structure and electronic properties of a novel body-centered tetragonal carbon allotrope Bct C 8 are systematically investigated. Bct C 8 are formed by sp 3 -bonded carbon atoms and can be regarded as a compressed bundle of carbon nanotubes (CNT). The transition path from CNT to Bct C 8 has been simulated, indicating a possible approach to synthesize Bct C 8 . The X-Ray diffraction, phonon and Raman spectroscopies are presented as reference for experimental studies. Besides, Bct C 8 is a semiconductor with an indirect gap of 1.66 eV and will transform to semimetal when doping with boron and nitride atoms. Furthermore, considering its porous structural character, the lithium storage capability of Bct C 8 are also discussed, a directional fast lithium-ion mobility with a rather low 0.04 eV barrier is revealed. Therefore, the Bct C 8 , once synthesized experimentally, would have fruitful applications in carbon-based electronics and energy storage. [ABSTRACT FROM AUTHOR]
- Published
- 2017
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