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Vol. 23 No. 4 (2011): Vol 23 Issue 4

Structures of Small Fen-1Ni(n = 2-7) Clusters: A Density Funcational Theory Study

Shuaiqin Yu
Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306, P.R. China
Xiangfeng Jia
School of Municipal and Environmental Engineering, Shandong Jianzhu University, Jinan 250101, Shandong Province, P.R. China
Lihua Dong
Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306, P.R. China
Yansheng Yin
Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306, P.R. China

Corresponding Author(s) : Shuaiqin Yu

sqyu@shmtu.edu.cn; shuaiqinyu0827@yahoo.com.cn

Asian Journal of Chemistry, Vol. 23 No. 4 (2011): Vol 23 Issue 4

Abstract

All possible geometrical structures of Fen-1Ni(n = 2-7) clusters were optimized at the BPW91 level in density functional theory. Theoretical results show that the Ni atom prefers to occupy the surface site and does not change the frame structures of iron atoms. Further, we analyze the stability of the lowest-energy structures for Fen-1Ni(n = 2-7) clusters and the corresponding results of the second difference in energy, the vertical ionization potential as well as the HOMOLUMO energy gap show that the Fe5Ni has special stability.

Keywords

Density functional theory BPW91 method Fen-1Ni cluster Electronic property
Yu, S., Jia, X., Dong, L., & Yin, Y. (2010). Structures of Small Fen-1Ni(n = 2-7) Clusters: A Density Funcational Theory Study. Asian Journal of Chemistry, 23(4), 1854–1856. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/10272
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