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.

引用

页数：8

共 32 条

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