Polymeric forms of carbon in dense lithium carbide

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	Polymeric forms of carbon in dense lithium carbide
	X. Q. Chen; C. L. Fu; C. Franchini
	2010
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	22 期号:29
摘要	The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed at realizing carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical, electrical and mechanical properties. Although various allotropes of carbon (e. g., diamond, nanotubes, graphene, etc) are among the best-known materials, it remains challenging to stabilize carbon in the one-dimensional form because of the difficulty of suitably saturating the dangling bonds of carbon. Here, we show through first-principles calculations that ordered polymeric carbon chains can be stabilized in solid Li(2)C(2) under moderate pressure. This pressure-induced phase (above 5 GPa) consists of parallel arrays of twofold zigzag carbon chains embedded in lithium cages, which display a metallic character due to the formation of partially occupied carbon lone-pair states in sp(2)-like hybrids. It is found that this phase remains the most favorable one in a wide range of pressures. At extreme pressure (larger than 215 GPa) a structural and electronic phase transition towards an insulating single-bonded threefold-coordinated carbon network is predicted.
部门归属	[chen, xing-qiu; fu, c. l.] oak ridge natl lab, mat sci & technol div, oak ridge, tn 37831 usa. [chen, xing-qiu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [franchini, c.] univ vienna, fac phys, a-1090 vienna, austria. [franchini, c.] ctr computat mat sci, a-1090 vienna, austria.;chen, xq (reprint author), oak ridge natl lab, mat sci & technol div, oak ridge, tn 37831 usa;xingqiu.chen@imr.ac.cn
关键词	Augmented-wave Method Crystal-structure High-pressure Polyacetylene Transition Nitrogen Thsi2 Boron
URL	查看原文
WOS记录号	WOS:000279616000002
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31032
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. Q. Chen,C. L. Fu,C. Franchini. Polymeric forms of carbon in dense lithium carbide[J]. Journal of Physics-Condensed Matter,2010,22(29).
APA	X. Q. Chen,C. L. Fu,&C. Franchini.(2010).Polymeric forms of carbon in dense lithium carbide.Journal of Physics-Condensed Matter,22(29).
MLA	X. Q. Chen,et al."Polymeric forms of carbon in dense lithium carbide".Journal of Physics-Condensed Matter 22.29(2010).