A new carbon allotrope with six-fold helical chains in all-sp 2 bonding networks

Jian Tao Wang, Changfeng Chen, Enge Wang, Yoshiyuki Kawazoe

研究成果: Article査読

64 被引用数 (Scopus)

抄録

Using a recently developed approach to constructing covalent network structures from linear carbyne, we identify by ab initio calculations a new carbon allotrope in () symmetry that comprises six-fold helical chains with alternating sp 2 -type single and double bonds along the chains that are connected via zigzag benzene rings. This 6-fold carbene is characterized as a three-dimensional three-connected chiral crystalline modification of graphite. Phonon and electronic band calculations indicate that this new structure is dynamically stable and is a semiconductor with a band gap of 0.47â€...eV, in contrast to the semimetallic nature of graphite. Simulated x-ray diffraction patterns of the 6-fold carbene provide an excellent match to the previously unexplained distinct diffraction peak of a new carbon allotrope found in recent detonation experiments. These results establish a new carbon phase and offer insights into its outstanding structural and electronic properties.

本文言語English
論文番号4339
ジャーナルScientific reports
4
DOI
出版ステータスPublished - 2014 3 11

ASJC Scopus subject areas

  • 一般

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