Density functional based calculations for Fen (n≤32)
Density functional based calculations for Fen (n≤32)
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DOI：
10.1016/j.chemphys.2004.03.034
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发表时间：
2005-02-21
期刊：
影响因子：
2.3
通讯作者：
Frauenheim, T
中科院分区：
文献类型：
--
作者：
Köhler, C;Seifert, G;Frauenheim, T
我们调查的磁性和结构性质的铁团簇的Fe-32，以及扩展到通过实验可访问的大小范围。一个密度泛函为基础的紧束缚计划充分纳入自旋极化和电荷转移的影响，在一个自洽的方式已被使用。潜在的超曲面已被扫描的无约束搜索，使用遗传算法。更复杂的密度泛函理论计算验证了较小的集群Fe-17的结果。我们的磁矩数据显示，Fe-13周围的强烈变化在这个尺寸范围内是独一无二的。对于较大的集群大小的集群平均自旋磁矩的平滑减少被发现与实验数据吻合得很好。(C)2004 Elsevier B. V.保留所有权利。
We investigate magnetic and structural properties of iron clusters up to Fe-32, well extending into the size range accessible by experiment. A density-functional based tight-binding scheme fully incorporating the effects of spin polarisation and charge transfer in a self-consistent manner has been used. The potential hypersurfaces have been scanned by an unconstrained search using a genetic algorithm. Results for smaller clusters up to Fe-17 are validated against more sophisticated density functional theory calculations. Our magnetic moment data show a strong change around Fe-13 being unique in this size range. For the larger cluster sizes a smooth decrease of the clusters average spin magnetic moments is found in good agreement with experimental data. (C) 2004 Elsevier B.V. All rights reserved.