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

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

Research output: Contribution to journalArticlepeer-review

58 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number4339
JournalScientific reports
Volume4
DOIs
Publication statusPublished - 2014 Mar 11

ASJC Scopus subject areas

  • General

Fingerprint Dive into the research topics of 'A new carbon allotrope with six-fold helical chains in all-sp 2 bonding networks'. Together they form a unique fingerprint.

Cite this