Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&(B@C60) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires

被引：0

作者：

Ji, Jie ^{[1
]}

Guo, Tianxia ^{[1
]}

Qian, Liyan ^{[1
]}

Xu, Xiaokang ^{[1
]}

Yang, Huanning ^{[1
]}

Xie, Yue ^{[1
]}

He, Maoshuai ^{[2
]}

Yao, Xiaojing ^{[3
]}

Zhang, Xiuyun ^{[1
]}

Liu, Yongjun ^{[1
]}

机构：

[1] Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225002, Jiangsu, Peoples R China

[2] Qingdao Univ Sci & Technol, Coll Chem & Mol Engn, Qingdao 266042, Peoples R China

[3] Hebei Normal Univ, Coll Phys & Hebei Adv Thin Film Lab, Shijiazhuang 050024, Hebei, Peoples R China

来源：

NANOMATERIALS | 2022年 / 12卷 / 16期

关键词：

sandwich complexes; magnetic; density functional theory; CHARGE-TRANSFER; C-60; CARBON; FULLERENE; ATOMS; METALLOFULLERENES;

D O I：

10.3390/nano12162770

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometrical structure, electronic and magnetic properties of B-endoped C-60 (B@C-60) ligand sandwich clusters, TM&(B@C-60)(2) (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C-60)](infinity), have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (eta(5)-coordinated) or hexagonal rings (eta(6)-coordinated) of the endoped C-60 ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the eta(6)- and eta(5)-coordinated bonding is energetically more favorable for V-(B@C-60) and Cr-(B@C-60) complexes, respectively. Interestingly, 1D infinite molecular wire [V&(B@C-60)-eta(6)](infinity) is an antiferromagnetic half-metal, and 1D [Cr&(B@C-60)-eta(5)](infinity) molecular wire is a ferromagnetic metal. The tunable electronic and magnetic properties of 1D [TM&(B@C-60)](infinity) SMWs are found under compressive and tensile stains. These findings provide additional possibilities for the application of C-60-based sandwich compounds in electronic and spintronic devices.

引用

页数：9

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