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引用本文格式: Li Hui-Ting,Ma Ya-Qiang,Dai Xian-Qi. Effects of N-doping on the electron properties and magnetisms of H2O, H, O and OH adsorbed on the Surface of α-graphyne [J]. J. At. Mol. Phys., 2019, 36: 894 (in Chinese) [李慧婷,马亚强,戴宪起. N掺杂对α-石墨炔表面吸附H2O,H,O和OH的电子性质和磁性的影响 [J]. 原子与分子物理学报, 2019, 36: 894]
 
N掺杂对α-石墨炔表面吸附H2O,H,O和OH的电子性质和磁性的影响
Effects of N-doping on the electron properties and magnetisms of H2O, H, O and OH adsorbed on the Surface of α-graphyne
摘要点击 112  全文点击 13  投稿时间:2019-01-31  修订日期:2019-03-04
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DOI编号   
中文关键词   α-石墨炔  掺杂  吸附  电子结构
英文关键词   α-graphyne  Doping  Adsorption  Electronic Structures
基金项目   二维过渡金属硫化物畴界缺陷研究(NSFC61674053),国家自然科学基金
作者单位E-mail
李慧婷 河南师范大学 物理与材料科学学院 2271319598@qq.com 
马亚强 河南师范大学 物理与材料科学学院 yaqiangmahtu@gmail.com 
戴宪起 河南师范大学 物理与材料科学学院 xqdai@htu.edu.cn 
中文摘要
    石墨炔是一种新型的二维(2D)碳的同素异形体,炔键单元的高活性使其在小分子吸附方面相比石墨烯更具优势。本文基于密度泛函理论(DFT),研究了H2O和H、O及OH分别在原始的和掺杂了N原子的α-石墨炔上的相互作用。研究结果表明,N掺杂和小分子吸附能够改变α-石墨炔的电子结构和磁性。N原子掺杂后α-石墨炔对小分子的吸附能力明显增强。H、O原子和OH吸附在N原子掺杂体系前后表现出明显的磁性差异:H原子和OH吸附在纯净的α-石墨炔上体系显示磁性,N原子掺杂后,磁性消失;而O原子则是吸附在纯净的α-石墨炔上未表现出磁性,N原子掺杂后,体系出现磁性。此外,α-石墨炔对水分子的吸附作用较弱,受范德瓦耳斯作用影响较大,属于物理吸附。本研究将为α-石墨炔中N杂质检测以及α-石墨炔基气体传感器的设计研究提供新的思路。
英文摘要
    Graphyne is a rising two-dimensional (2D) carbon allotrope. The high activity of acetylene bond unit makes it more advantageous than graphene in small molecule adsorption. In this paper, the adsorptions of H2O, H, O and OH on the pristine and N-doped α-graphynes have been studied by density functional theory (DFT) calculations. The results show that the electronic structure and magnetic properties of α-graphyne can be changed by N doping and small molecule adsorption. The adsorption capacity of α-graphyne to small molecules is enhanced obviously after N atom doping. The adsorption of H, O atoms and OH in N-doped system shows obvious magnetic difference: The systems of H atom and OH adsorbed on pristine α-graphyne show magnetism. After N atom doping, the magnetism disappears, while O atom adsorbed on pristine α-graphyne does not show magnetism. After N atom doping, the system shows magnetism. In addition, the adsorption of H2O molecule on α-graphyne is weak, which is influenced by van der Waals effect and belongs to physical adsorption. This study will provide a new idea for the detection of N impurity in α-graphyne and the design of α-graphyne gas sensor.

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