Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus
文献类型：期刊论文
| 作者 | Shen, XM; Gao XF(高兴发) ; Kong, XP; Gao, XF; Jang, J
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2018 |
| 卷号 | 9期号:5页码:947-953 |
| ISSN号 | 1948-7185 |
| DOI | 10.1021/acs.jpclett.8b00128 |
| 文献子类 | Article |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000426803200003 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285707]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 通讯作者 | Gao XF(高兴发) |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Shen, XM,Gao XF,Kong, XP,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 | Shen, XM,高兴发,Kong, XP,Gao, XF,&Jang, J.(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 | Shen, XM,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. |
入库方式： OAI收割
来源：高能物理研究所
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