A New Carbon Allotrope with Six-Fold Helical Chains in all-sp(2) Bonding Networks

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	A New Carbon Allotrope with Six-Fold Helical Chains in all-sp(2) Bonding Networks
	Wang, JT ; Chen, CF ; Wang, EG ; Kawazoe, Y
刊名	SCIENTIFIC REPORTS
	2014
卷号	4
ISSN号	2045-2322
通讯作者	Wang, JT (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	Using a recently developed approach to constructing covalent network structures from linear carbyne, we identify by ab initio calculations a new carbon allotrope in R3m (D-5 (3d)) 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 0.47 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.
资助信息	NSFC of China [11274356, 11274012, 91021007]; Ministry of Environmental Protection of China [201109037]; CAS [KJCX2-YW-W22]; DOE [DENA0001982]; CREST project
语种	英语
公开日期	2015-04-14
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/59725]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Wang, JT,Chen, CF,Wang, EG,et al. A New Carbon Allotrope with Six-Fold Helical Chains in all-sp(2) Bonding Networks[J]. SCIENTIFIC REPORTS,2014,4.
APA	Wang, JT,Chen, CF,Wang, EG,&Kawazoe, Y.(2014).A New Carbon Allotrope with Six-Fold Helical Chains in all-sp(2) Bonding Networks.SCIENTIFIC REPORTS,4.
MLA	Wang, JT,et al."A New Carbon Allotrope with Six-Fold Helical Chains in all-sp(2) Bonding Networks".SCIENTIFIC REPORTS 4(2014).