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Citation: YU Shuai-Qin, JIA Xiang-Feng, DONG Li-Hua, YIN Yan-Sheng. Structures andMagnetic Properties of Fe_6-xAl_x Clusters[J]. Acta Physico-Chimica Sinica, ;2010, 26(05): 1391-1395. doi: 10.3866/PKU.WHXB20100537 shu

Structures andMagnetic Properties of Fe_6-xAl_x Clusters

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 Date: 18 December 2009
Available Online: 9 April 2010

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.
- Density functional theory,
- Fe6-xAlx cluster,
- Structure,
- Magnetic moment
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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通讯作者: 陈斌, bchen63@163.com

Structures andMagnetic Properties of Fe_6-xAl_x Clusters