The adsorption mechanism and electronic properties of FeO-HNCO clusters

被引:1
作者
Li, Zhi [1 ]
Zhao, Zhen [2 ]
Shi, Tong-Tong [1 ]
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
MODERN PHYSICS LETTERS B | 2019年 / 33卷 / 09期
关键词
FeO-HNCO; density functional theory; electronic properties; spin; FUNCTIONAL THEORY; GROWTH STRATEGIES; ISOCYANIC ACID; DENSITY; SPECTROSCOPY; GEOMETRIES; STABILITY;
D O I
10.1142/S0217984919501124
中图分类号
O59 [应用物理学];
学科分类号
摘要
The configurations, electronic and spin of the FeO-HNCO clusters are investigated at PW91 method. The calculated results show that the Fe-O-C-N four-member ring preferred to form the FeO-HNCO cluster and it has higher kinetic stability. The isomer which possesses an Fe-O-C triangle ring has higher kinetic activity. The hybridization of sp orbital of C and N atoms of the FeO-HNCO clusters is stronger. For the lowest-energy FeO-HNCO cluster, the Fe and O atoms have the opposite spin direction.
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页数:8
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