Structures, stabilities and electronic properties of FePb_n (n=114) clusters: Density-functional theory investigations

Bai Y.-J.; Cheng H.-Y.; Sun H.-Q.; Xu N.; Deng K.-M.

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Structures, stabilities and electronic properties of FePb_n (n=114) clusters: Density-functional theory investigations

机译：FePb_n（n = 114）团簇的结构，稳定性和电子性质：密度泛函理论研究

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The structures, stabilities and electronic properties of FePb_n (n=114) clusters have been studied using the density-functional theory (DFT). Extensive search of the ground-state structures has been carried out by considering a larger number of structural isomers for each cluster size. The Fe atom gradually falls into the interior of the Pb framework as the number of Pb atom increases from 1 to 14. The FePb_n clusters at n=3, 5, 10, 12 have relatively higher stability by analyzing the averaged binding energy and the second-order energy difference. Especially, FePb_(12) is more stable, owing to its highest symmetrical icosahedron structure. The magnetic moments of FePb_n clusters do not quench when Fe atom is encapsulated in the Pb framework and mostly originate from 3d state of Fe atom.

机译：FePb_n（n = 114）团簇的结构，稳定性和电子性质已使用密度泛函理论（DFT）进行了研究。通过考虑每个簇尺寸的大量结构异构体，对基态结构进行了广泛的研究。随着Pb原子数从1增加到14，Fe原子逐渐落入Pb骨架的内部。通过分析平均结合能和第二束结合能，FePb_n簇在n = 3、5、10、12处具有相对较高的稳定性。阶能量差。特别是，由于FePb_（12）具有最高的对称二十面体结构，因此更加稳定。当Fe原子被封装在Pb骨架中时，FePb_n团簇的磁矩不会淬灭，并且主要来源于Fe原子的3d状态。

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《Physica, B. Condensed Matter》 |2011年第20期|共7页
作者
Bai Y.-J.; Cheng H.-Y.; Sun H.-Q.; Xu N.; Deng K.-M.;
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正文语种 eng
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Electronic and magnetic properties; FePb_n cluster; The ground-state structure;

机译：电子和磁性;FePb_n团簇;基态结构;

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Structures, stabilities and electronic properties of FePb_n (n=114) clusters: Density-functional theory investigations

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