The first-principles study on structures, electronic and magnetic properties of the first row TM@C12N16 clusters

被引：9
|
作者：
Li, Zhi [1 ]
Wu, Jiang [1 ]
Zhao, Zhen [2 ]
机构：
[1] Univ Sci & Technol Liaoning, Sch Mat & Met, Anshan, Peoples R China
[2] Anshan Normal Univ, Sch Chem & Life Sci, Anshan, Peoples R China
来源：
PHASE TRANSITIONS | 2022年 / 95卷 / 06期
关键词：
Carbon nitride clusters; density functional theory; electronic properties; magnetic properties; GRAPHITIC CARBON NITRIDE; OPTICAL-PROPERTIES; DOPED G-C3N4; PHOTOCATALYTIC PERFORMANCE; NANOSHEETS; REDUCTION; CO; C3N4; FE; CU;
D O I：
10.1080/01411594.2022.2062354
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The structures, electronic and magnetic attributes of the first row TM@C12N16 clusters have been calculated at the PBE level. The results reveal that the cage structure of C3N4 clusters can be maintained, while the symmetry of C12N16 clusters can be changed by TM encapsulated. TM encapsulated decreases the structural stability of the C12N16 clusters, and Sc@C12N16, V@C12N16, and Co@C12N16 clusters display better structural stability than other TM@C12N16 clusters. The C12N16 clusters display more chemical activity than the C3N4 sheet. TM atoms of TM@C12N16 clusters lose a few electrons (0.037-0.600 |e|), while Co, Cu and Zn atoms acquire 0.054|e|, 0.084 |e| and 0.050 |e|, respectively. Spin densities of the encapsulated TM atoms are degenerated except for Co (0.110 |e|) and Ni (0.029 |e|).
引用
收藏
页码：423 / 433
页数：11
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