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	Electron pair repulsion responsible for the peculiar edge effects and surface chemistry of black phosphorus
	Kong, Xiang-Peng1; Shen, Xiaomei1; Jang, Joonkyung2; Gao, Xingfa1,3
刊名	Journal of physical chemistry letters
	2018-03-01
卷号	9期号:5页码:947-953
ISSN号	1948-7185
DOI	10.1021/acs.jpclett.8b00128
通讯作者	Jang, joonkyung(jkjang@pusan.ac.kr) ; Gao, xingfa(xingfagao@gmail.com)
英文摘要	The electronic and optical properties of black phosphorus (black-p) are significantly modulated by fabricating the edges of this two-dimensional material. electron lone pairs (elps) are ubiquitous in black-p, but their role in creating the edge effects of black-p is poorly understood. using first-principle calculations, we report elps of black-p experience severe coulomb repulsion and play a central role in creating the edge effects of black-p. we discover the outermost p atoms of the zigzag edges of black-pqds are free of the coulomb repulsion, but the p atoms of the armchair edges do experience the coulomb repulsion. the coulomb repulsion serves as a new chemical driving force to make electron donor acceptor bonds with chemical groups bearing vacant orbitals. our results provide insights into the mechanism responsible for the peculiar edge effects of black-p and highlight the opportunity to use the elps of black-p for their damage-free surface functionalization.
WOS关键词	TRANSITION-METAL DICHALCOGENIDES ; TOTAL-ENERGY CALCULATIONS ; LAYER BLUE PHOSPHORUS ; GRAPHENE QUANTUM DOTS ; AUGMENTED-WAVE METHOD ; COVALENT FUNCTIONALIZATION ; BASIS-SET ; NANORIBBONS ; STATES ; TRANSISTORS
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000426803200003
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2178070
专题	高能物理研究所
通讯作者	Jang, Joonkyung; Gao, Xingfa
作者单位	1.Jiangxi Normal Univ, Coll Chem & Chem Engn, Nanchang 330022, Jiangxi, Peoples R China 2.Pusan Natl Univ, Dept Nanoenergy Engn, Busan 46241, South Korea 3.Chinese Acad Sci, Inst High Energy Phys, CAS Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Kong, Xiang-Peng,Shen, Xiaomei,Jang, Joonkyung,et al. Electron pair repulsion responsible for the peculiar edge effects and surface chemistry of black phosphorus[J]. Journal of physical chemistry letters,2018,9(5):947-953.
APA	Kong, Xiang-Peng,Shen, Xiaomei,Jang, Joonkyung,&Gao, Xingfa.(2018).Electron pair repulsion responsible for the peculiar edge effects and surface chemistry of black phosphorus.Journal of physical chemistry letters,9(5),947-953.
MLA	Kong, Xiang-Peng,et al."Electron pair repulsion responsible for the peculiar edge effects and surface chemistry of black phosphorus".Journal of physical chemistry letters 9.5(2018):947-953.

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