Structures, electronic and magnetic properties of the FemOn@Cx (m=1-3, n=1-4, x=50, 60) clusters

被引：0
|
作者：
Li, Zhi [1 ]
Shen, Xia [1 ]
Zhao, Zhen [2 ]
机构：
[1] Univ Sci & Technol Liaoning, Sch Mat & Met, Anshan 114051, Peoples R China
[2] Anshan Normal Univ, Sch Chem & Life Sci, Anshan 114007, Peoples R China
来源：
RESEARCH ON CHEMICAL INTERMEDIATES | 2022年 / 48卷 / 01期
基金：
美国国家科学基金会;
关键词：
Carbon encapsulated iron oxides; Density functional theory; Electronic properties; Magnetic properties; CATALYTIC-ACTIVITY; ANODE MATERIAL; CARBON; NANOPARTICLES; STABILITY; C-60; FE;
D O I：
10.1007/s11164-021-04578-5
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structures, electronic and magnetic properties of the FemOn@C-x (m = 1-3, n = 1-4, x = 50, 60) clusters have been investigated by using PBE functional. The C-50, C-60 can significantly increase the structural stabilities of the FemOn molecules. Fe2O3@C-50 and Fe3O4@C-50 are more chemically stable than the Fe2O3@C-60 and Fe3O4@C-60 while FeO@C-60 is more chemically stable than the FeO@C-50. The spin densities of the FemOn fragments degenerate to zero. Carbon encapsulation leads to the internal charges of the FemOn fragments transfer from 4 s to 4p orbital.
引用
收藏
页码：339 / 349
页数：11
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