کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5431629 1508827 2017 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The geometric and electronic transitions in body-centered-tetragonal C8: A first principle study
ترجمه فارسی عنوان
انتقال های هندسی و الکترونیکی در تتراگونال C8 جسم محور: مطالعه پایه اولیه
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی (عمومی)
چکیده انگلیسی

The stability, geometric structure and electronic properties of a novel body-centered tetragonal carbon allotrope Bct C8 are systematically investigated. Bct C8 are formed by sp3-bonded carbon atoms and can be regarded as a compressed bundle of carbon nanotubes (CNT). The transition path from CNT to Bct C8 has been simulated, indicating a possible approach to synthesize Bct C8. The X-Ray diffraction, phonon and Raman spectroscopies are presented as reference for experimental studies. Besides, Bct C8 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 C8 are also discussed, a directional fast lithium-ion mobility with a rather low 0.04 eV barrier is revealed. Therefore, the Bct C8, once synthesized experimentally, would have fruitful applications in carbon-based electronics and energy storage.

The energy barrier curves for the transformation from (4,4) SWCNTs to Bct C8 under hydrostatic pressure of 35 GPa, the insert are the transforming steps: (a) (4,4) CNT bundle.220

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Carbon - Volume 120, August 2017, Pages 89-94
نویسندگان
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