ABSTRACT The structures, magnetic and electronic properties of Fe2N adsorbed and inserted capped single-walled carbon nanotubes (SWCNT) have been investigated by using PBE functional. The Fe2N molecules prefer to adsorb (-7.383 eV/atom, -7.181 eV/atom, -7.534 eV/atom) rather than insert (-7.317 eV/atom, -7.174 eV/atom, -7.530 eV/atom) inside the half-capped-C80, (5,5) capped SWCNT and (5,5) capped LSWCNT by the average binding energies. Fe2N-half-capped-C80, Fe2N-(5,5)-capped-SWCNT and Fe2N-(5,5)-capped-LSWCNT (1.134 eV, 1.147 eV, 0.860 eV) display higher the kinetic activity than Fe2N@half-capped-C80, Fe2N@(5,5)-capped-SWCNT and Fe2N@(5,5)-capped-LSWCNT (0.862 eV, 0.359 eV, 0.330 eV) by the HOMO-LUMO gaps. The spin densities of the Fe2N adsorbed and inserted half-capped-C80, (5,5) capped SWCNT and (5,5) capped LSWCNT degenerate to zero. The Fe-N-C interaction mainly arises from the hybridization of Fe-3d, N-2p and C-2p orbitals.

中文翻译：

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Fe2N 吸附和插入封端单壁碳纳米管的结构、磁性和电子特性

摘要 已经使用 PBE 功能研究了 Fe2N 吸附和插入封端的单壁碳纳米管 (SWCNT) 的结构、磁性和电子特性。Fe2N 分子更喜欢吸附 (-7.383 eV/atom, -7.181 eV/atom, -7.534 eV/atom) 而不是插入 (-7.317 eV/atom, -7.174 eV/atom, -7.530 eV/atom) -caped-C80, (5,5) 加帽 SWCNT 和 (5,5) 加帽 LSWCNT 通过平均结合能。Fe2N-half-caped-C80、Fe2N-(5,5)-caped-SWCNT 和 Fe2N-(5,5)-caped-LSWCNT (1.134 eV, 1.147 eV, 0.860 eV) 显示出比 Fe2N@half 更高的动力学活性-caped-C80、Fe2N@(5,5)-caped-SWCNT 和 Fe2N@(5,5)-caped-LSWCNT (0.862 eV, 0.359 eV, 0.330 eV) 通过 HOMO-LUMO 间隙。Fe2N 吸附和插入的半封端 C80、(5,5) 封端的 SWCNT 和 (5,5) 封端的 LSWCNT 的自旋密度退化为零。