Issue

Vol. 22 No. 9 (2010): Vol 22 Issue 9

Structures and Magnetic Properties of Al-Doped Fen (n = 2-7) Clusters: A DFT 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, Shandong, 250101, P.R. China
Lihua Dong
Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306, P.R. China
Yansheng Yin
School of Municipal and Environmental Engineering, Shandong Jianzhu University, Jinan, Shandong, 250101, P.R. China

Corresponding Author(s) : Shuaiqin Yu

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

Asian Journal of Chemistry, Vol. 22 No. 9 (2010): Vol 22 Issue 9

Abstract

The structures and magnetic properties of aluminum doped Fen (n = 2-7) clusters have been systematically studied at the BPW91 level in density-functional theory (DFT). Calculated results show that an Al impurity does not change the ground-state structure of small iron cluster and prefers to occupy surface site bonding with iron atoms as many as possible. The total magnetic moments of Fen-1Al clusters is smaller than those of corresponding iron clusters due to the antiferromagnetic coupling between Fe and Al. The natural population and natural electron configurations are performed to analyze the main reason of the total magnetic moments decreased.

Keywords

Density functional theory BPW91 method Fen-1Al cluster Magnetic moment
Yu , S., Jia, X., Dong, L., & Yin, Y. (2010). Structures and Magnetic Properties of Al-Doped Fen (n = 2-7) Clusters: A DFT Study. Asian Journal of Chemistry, 22(9), 7075–7082. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/11950
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
Author biographies is not available.
Download
PDF
Statistic
Read Counter : 0 Download : 0