文献类型：期刊文献

英文题名：Tuning the electronic and magnetic properties of graphyne by hydrogenation

作者：Wang, Yusheng[1,3,4];Song, Nahong[2,3,4];Zhang, Tianjie[1];Zheng, Yafeng[2];Gao, Haiyan[1];Xu, Kai[1];Wang, Jianjun[5]

第一作者：Wang, Yusheng

通讯作者：Wang, YS[1]

机构：[1]North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[3]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R China;[4]Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Henan, Peoples R China;[5]Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Henan, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China.

年份：2018

卷号：452

起止页码：181-189

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20182005199012);Scopus(收录号：2-s2.0-85046798883);WOS:【SCI-EXPANDED(收录号:WOS:000433203600021)】；

基金：The work was support by the NSF of China (Grant No. 11404112) and the Key Scientific Research Project of Colleges and Universities of Henan Province (Grant No. 16A140024) and Research in Cutting-edge Technologies of Zhengzhou (Grant No. 141PRKXF622).

语种：英文

外文关键词：Graphyne; Magnetic moment; Hydrogenation

摘要：First-principles calculations are performed to study the electronic and magnetic properties of graphyne by chemisorption of hydrogen atoms. The results show that it is possible to tailor the magnetism of selected graphyne regions. More importantly, the spin-polarized state essentially localized on the unhydrogenated carbon atoms can extend more than 31.81 A away from the hydrogen atoms. When the carbon atoms are hydrogenated in an alternating manner in hexagonal C rings, the strong r-bonds are formed between C and H atoms, at the same time, the sp C atoms become the sp2 C atoms and the sp2 C atoms turn to be sp3 C atoms, leaving the electrons localized and unpaired in the unhydrogenated C atoms and with the maximum magnetic moment of 1.59 mu(B). In the case of the bilayer graphyne, the magnetic moment mainly distributes on the top layer, while the bottom layer has almost no influence on the magnetic moment distribution. The hydrogenated bilayer graphyne can show semiconductive, metallic or half-metal characters depending on the stack style and adsorption structure. These findings may provide a new route for exploring magnetic semiconductors experimentally and theoretically. (C) 2018 Elsevier B.V. All rights reserved.