Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets

doi:10.1140/epjd/e2020-10389-7

	Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets
	Liang, Zefen 1,2; He, Tianxiang 3; Xue, Hongtao1 ; Tang, Fuling1 ; Fan, Ding1
	2020-12-01
发表期刊	European Physical Journal D
ISSN	14346060
卷号	74 期号:12
摘要	Abstract: Porous graphitic carbon nitrides g-CxNy (g-CN, g-C2N and g-C3N4) were studied computationally using semi-empirical molecular orbital method to obtain insights into charge distribution in them. It is found that the charge distribution is inhomogeneous but has good symmetry in the symmetrical structure. And sheet boundary has significant effect on the charge distribution. All N atoms have negative charge due to electrons enrichment. The absolute charge value of the edge atoms is significantly larger than that of the internal atoms in g-CN and g-C2N, which is opposite in g-C3N4. For the C atom, all C atoms show positive charge in g-CN. However, in g-C2N, the double-bond and triple-bond C atoms at the boundary have different gain and loss electrons. The internal triple-bond C atoms show the same positive charge value. Graphical abstract: [Figure not available: see fulltext.] © 2020, EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature.
关键词	Charge distribution Graphitic Carbon Nitride Molecular orbitals Orbital calculations Porous materials
DOI	10.1140/epjd/e2020-10389-7
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Optics ; Physics
WOS类目	Optics ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000596514900003
出版者	Springer Science and Business Media Deutschland GmbH
EI入藏号	20214611170703
EI主题词	Atoms
EI分类号	931.3 Atomic and Molecular Physics ; 933.3 Electronic Structure of Solids ; 951 Materials Science
来源库	WOS
引用统计	被引频次[WOS]：0 [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/151207
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Tang, Fuling
作者单位	1.Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China; 2.Lanzhou Inst Technol, Dept Mech & Elect Engn, Lanzhou 730050, Peoples R China; 3.Lanzhou Univ, Coll Civil Engn & Mech, Lanzhou 730000, Peoples R China
第一作者单位	材料科学与工程学院
通讯作者单位	材料科学与工程学院
第一作者的第一单位	材料科学与工程学院
推荐引用方式 GB/T 7714	Liang, Zefen,He, Tianxiang,Xue, Hongtao,et al. Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets[J]. European Physical Journal D,2020,74(12).
APA	Liang, Zefen,He, Tianxiang,Xue, Hongtao,Tang, Fuling,&Fan, Ding.(2020).Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets.European Physical Journal D,74(12).
MLA	Liang, Zefen,et al."Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets".European Physical Journal D 74.12(2020).