Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (05): 1391-1395.doi: 10.3866/PKU.WHXB20100537

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Structures andMagnetic Properties of Fe6-xAlx Clusters

YU Shuai-Qin, JIA Xiang-Feng, DONG Li-Hua, YIN Yan-Sheng   

  1. Institute of Marine Materials Science and Engineering, Shanghai Maritime University, Shanghai 201306, P. R. China; School of Municipal and Environmental Engineering, Shandong Jianzhu University, Jinan 250101, P. R. China
  • Received:2009-12-18 Revised:2010-02-24 Published:2010-04-29
  • Contact: YU Shuai-Qin E-mail:sqyu@shmtu.edu.cn

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Abstract:

All possible geometrical structures of Fe6-xAlx clusters were optimized at the BPW91 level in density functional theory (DFT). The stability and electronic structures as well as magnetic properties of the lowest-energy structures are analyzed. Theoretical results show that iron atoms are brought together, yielding a maximum of Fe—Fe bonds, and aluminum atoms are located around the Fe core with a maximum of Fe—Al bonds. As the number of Al atoms increases, the total magnetic moments of Fe6-xAlx clusters decrease. Natural bond orbital analysis reveals that the hybridization between Fe 4s, Al 3s and Fe 3d results in decreasing the total magnetic moments of Fe6-xAlx clusters.

Key words: Density functional theory, Fe6-xAlx cluster, Structure, Magnetic moment