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2011年3月1日 · In this paper, we perform the first-principles calculations on FeCo n−1 (n ≤16) clusters and the most stable configurations have been found. The size dependent growth …

摘要 在 GGA 下，FeCo n -1 团簇 (n ≤16) 的几何结构、稳定性和磁性能的尺寸依赖性与 Con 团簇一起进行了研究，以便在 VASP 中实现的 PAW 方法中使用 DFT 进行比较。

FeCo n -1 团簇在 n =6、9 和 11 处以及 Con 团簇在 n =6、9 和 12 处出现的峰值取决于总能量的二次差的尺寸依赖性，这意味着这些团簇具有相对较高的稳定性。

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