Building Molecular Nanomagnets by Encapsulating Lanthanide Ions in Boron Nitride Nanotubes: Ab Initio Investigation

被引:0
|
作者
Liu, Dan [1 ,2 ,3 ]
Guo, Xuefeng [3 ]
Zhang, Xiaoyong [1 ,2 ]
Al-Kahtani, Abdullah A. [4 ]
Chibotaru, Liviu F. [5 ]
机构
[1] Great Bay Univ, Sch Sci, Dongguan 523000, Peoples R China
[2] Great Bay Inst Adv Study, Dongguan 523000, Peoples R China
[3] Northwestern Polytech Univ, Inst Flexible Elect, Xian 710072, Shaanxi, Peoples R China
[4] King Saud Univ, Coll Sci, Chem Dept, Riyadh 11451, Saudi Arabia
[5] Katholieke Univ Leuven, Theory Nanomat Grp, B-3001 Leuven, Belgium
基金
中国博士后科学基金;
关键词
GENERALIZED GRADIENT APPROXIMATION; 2ND-ORDER PERTURBATION-THEORY; TOTAL-ENERGY CALCULATIONS; MAGNETIC-ANISOTROPY; SINGLE-CRYSTAL; DY; COMPLEXES; FIELD; TM; SUPPRESSION;
D O I
10.1021/acs.inorgchem.3c03930
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
Lanthanide-based single-ion magnets have attracted much interest due to their great potential for information storage at the level of one molecule. Among various strategies to enhance magnetization blocking in such complexes, the synthesis of axially symmetric compounds is regarded as the most promising. Here, we investigate theoretically the magnetization blocking of several lanthanide ions (Tb3+, Dy3+, Ho3+, Er3+, and Tm3+) encapsulated in highly symmetric zigzag boron nitride nanotubes (BNNTs) of different diameters with ab initio methodology. We found that Tb3+@(7,0)BNNT, Dy3+@(7,0)BNNT, and Tm3+@(5,0)BNNT are suitable SIM candidates, while the other investigated complexes from this series show no signs of magnetization blocking owing to a hard competition between contributions to the crystal field of the lanthanide ion from neighboring and more distant atoms of the nanotube.
引用
收藏
页码:3769 / 3780
页数:12
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