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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]

We study a versatile structurally favorable periodic sp2-bonded carbon atomic planar sheet with C4v symmetry by means of the first-principles calculations. This carbon allotrope is composed of carbon octagons and squares with two bond lengths and is thus dubbed as octagraphene. It is a semimetal with the Fermi surface consisting of one hole and one electron pocket, whose low-energy physics can be well described by a tight-binding model of π-electrons. Its Young's modulus, breaking strength, and Poisson's ratio are obtained to be 306 N/m, 34.4 N/m, and 0.13, respectively, which are close to those of graphene. The novel sawtooth and armchair carbon nanotubes as well as unconventional fullerenes can also be constructed from octagraphene. It is found that the Ti-absorbed octagraphene can be allowed for hydrogen storage with capacity around 7.76 wt. %. [ABSTRACT FROM AUTHOR]