K-6 carbon: A metallic carbon allotrope in sp(3) bonding networks

CORC > 物理研究所 > 物理所公开发表论文 > 期刊论文

	K-6 carbon: A metallic carbon allotrope in sp(3) bonding networks
	Niu, CY ; Wang, XQ ; Wang, JT
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014
卷号	140 期号:5
ISSN号	0021-9606
通讯作者	Niu, CY (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	We identify by first-principles calculations a new cubic carbon phase in I4(1)32 (O-8) symmetry, named K-6 carbon, which has a six atom primitive cell comprising sp(3) hybridized C-3 triangle rings. The structural stability is verified by phonon mode analysis. The calculated elastic constants show that the K-6 carbon is a high ductile material with a density even lower than graphite. Electronic band and density of states calculations reveal that it is a metallic carbon allotrope with a high electronic density of states of similar to 0.10 states/eV per atom at the Fermi level. These results broaden our understanding of the structural and electronic properties of carbon allotropes. (C) 2014 AIP Publishing LLC.
资助信息	NSFC of China [11274356]; Ministry of environmental protection of China [200909086, 201109037]
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/311004/59179]
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	Niu, CY,Wang, XQ,Wang, JT. K-6 carbon: A metallic carbon allotrope in sp(3) bonding networks[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(5).
APA	Niu, CY,Wang, XQ,&Wang, JT.(2014).K-6 carbon: A metallic carbon allotrope in sp(3) bonding networks.JOURNAL OF CHEMICAL PHYSICS,140(5).
MLA	Niu, CY,et al."K-6 carbon: A metallic carbon allotrope in sp(3) bonding networks".JOURNAL OF CHEMICAL PHYSICS 140.5(2014).