Tuning the electronic and mechanical properties of penta-graphene via   hydrogenation and fluorination

doi:10.1039/c6cp01092j

CORC > 北京大学 > 工学院

	Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination
	Li, Xiaoyin ; Zhang, Shunhong ; Wang, Fancy Qian ; Guo, Yaguang ; Liu, Jie ; Wang, Qian
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016
关键词	PERSPECTIVE ALLOTROPE FULLERENE FILMS C-20 GAS
DOI	10.1039/c6cp01092j
英文摘要	Penta-graphene has recently been proposed as a new allotrope of carbon composed of pure pentagons, and displays many novel properties going beyond graphene [Zhang et al., Proc. Natl. Acad. Sci. U. S. A., 2015, 112, 2372]. To further explore the property modulations, we have carried out a theoretical investigation of the hydrogenated and fluorinated penta-graphene sheets. Our first-principles calculations reveal that hydrogenation and fluorination can effectively tune the electronic and mechanical properties of penta-graphene: turning the sheet from semiconducting to insulating; changing the Poisson's ratio from negative to positive, and reducing the Young's modulus. Moreover, the band gaps of the hydrogenated and fluorinated penta-graphene sheets are larger than those of fully hydrogenated and fluorinated graphene by 0.37 and 0.04 eV, respectively. The phonon dispersions and ab initio molecular dynamics simulations confirm that the surface modified penta-graphene sheets are dynamically and thermally stable, and show that the hydrogenated penta-graphene has more Raman-active modes with higher frequencies as compared to the fluorinated penta-graphene.; National Natural Science Foundation of China [NSFC-51471004]; National Grand Fundamental Research 973 Program of China [2012CB921404]; Doctoral Program of Higher Education of China [20130001110033]; SCI(E); PubMed; ARTICLE; qianwang2@pku.edu.cn; 21; 14191-14197; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/434175]
专题	工学院
推荐引用方式 GB/T 7714	Li, Xiaoyin,Zhang, Shunhong,Wang, Fancy Qian,et al. Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016.
APA	Li, Xiaoyin,Zhang, Shunhong,Wang, Fancy Qian,Guo, Yaguang,Liu, Jie,&Wang, Qian.(2016).Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination.PHYSICAL CHEMISTRY CHEMICAL PHYSICS.
MLA	Li, Xiaoyin,et al."Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016).