Du Juan, Xia Congxin, Xiong Wenqi, Zhao Xu, Wang Tianxing, Jia Yu
Department of Physics, Henan Normal University, Xinxiang, Henan 453007, China.
School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China.
Phys Chem Chem Phys. 2016 Aug 10;18(32):22678-86. doi: 10.1039/c6cp03210a.
Based on first-principles calculations, the electronic structures and magnetism are investigated in 3d transition metal (TM)-embedded porous two-dimensional (2D) C2N monolayers. Numerical results indicate that except Mn and Co atoms, other TM atoms can be embedded stably in the 2D C2N monolayer. Moreover, the magnetic moments of the TM-embedded C2N monolayer depend highly on the atomic number of the TM atoms. The Sc, Ti, V, Cr, Mn, Fe, Co and Ni atom-embedded C2N monolayers possess a ferromagnetic ground state, while embedding Cu can induce paramagnetic characteristics in the 2D C2N monolayer. Meanwhile, the Zn-embedded C2N monolayer exhibits a nonmagnetic ground state. These results indicate that the magnetism of 2D C2N monolayers can be tuned via embedding TM atoms.
基于第一性原理计算，研究了嵌入3d过渡金属（TM）的多孔二维（2D）C2N单层的电子结构和磁性。数值结果表明，除了Mn和Co原子外，其他TM原子可以稳定地嵌入2D C2N单层中。此外，嵌入TM的C2N单层的磁矩高度依赖于TM原子的原子序数。嵌入Sc、Ti、V、Cr、Mn、Fe、Co和Ni原子的C2N单层具有铁磁基态，而嵌入Cu会在2D C2N单层中诱导顺磁特性。同时，嵌入Zn的C2N单层表现出非磁性基态。这些结果表明，通过嵌入TM原子可以调节2D C2N单层的磁性。
