Density Functional Theory Study on Structure and Stability of Cluster Ni2Fe2P

Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (23): 2174-2178. Previous Articles Next Articles

原子簇Ni₂Fe₂P结构稳定性的密度泛函理论研究

方志刚¹, 胡红智¹, 王金东¹, 郭景雪¹, 李秋菊¹, 范康年²

1. 鞍山科技大学化学工程学院, 鞍山, 114044;
2. 复旦大学化学系, 上海, 200433

投稿日期:2005-05-24 修回日期:2005-07-12 发布日期:2014-02-14
通讯作者: knfan@fudan.edu.cn
作者简介:范康年,E-mail:knfan@fudan.edu.cn
基金资助:
国家自然科学基金(Nos.29892167,20073065);鞍山科技大学科学研究计划(No.2003001)资助项目.

Density Functional Theory Study on Structure and Stability of Cluster Ni₂Fe₂P

FANG Zhi-Gang¹, HU Hong-Zhi¹, WANG Jin-Dong¹, GUO Jing-Xue¹, LI Qiu-Ju¹, FAN Kang-Nian²

1. School of Chemical Engineering, Anshan University of Science and Technology, Anshan 114044;
2. Department of Chemistry, Fudan University, Shanghai 200433

Received:2005-05-24 Revised:2005-07-12 Published:2014-02-14

Abstract

Amorphous alloy has attracted extensive interest owing to its unique local structure and novel chemical properties since 1960s. However to research in laboratory is very difficult because of its complex structure and transience of growth process. Hence it is of profound significance to use suitable model to cor-rectly simulate the local structure and electronic properties of amorphous alloys. In present paper, a series of clusters Ni₂Fe₂P were designed, which were primitive models for the ternary amorphous alloy Ni₄₀Fe₄₀P₂₀, and optimized with density functional theory at B3LYP/Lanl2dz level to gain the stable structure and the transition of isomers. After analysis and discussion, the results show that the binding energies of isomers were all above zero, and all the isomeric changes of Gibbs free energy were negative in the growth path of cluster Ni₂Fe₂P. The energy change of configuration 1 with doublet state was larger than others. Namely, each isomer could exist probably in amorphous alloys and configuration 1 is more stable than other isomers. The energy of activation also proved the conclusion. Because of the little difference of activation energy, it is easy to process isomerism reaction for them, which are the four lowest energy configurations with quartet state. And the isomerism is difficult to isomerize from the three-dimensional configuration to plane.

Key words: amorphous alloy, local structure, transition, density functional theory

Cite this article

FANG Zhi-Gang, HU Hong-Zhi, WANG Jin-Dong, GUO Jing-Xue, LI Qiu-Ju, FAN Kang-Nian. Density Functional Theory Study on Structure and Stability of Cluster Ni₂Fe₂P[J]. Acta Chimica Sinica, 2005, 63(23): 2174-2178.

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原子簇Ni₂Fe₂P结构稳定性的密度泛函理论研究

Density Functional Theory Study on Structure and Stability of Cluster Ni₂Fe₂P

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原子簇Ni2Fe2P结构稳定性的密度泛函理论研究