Structure and magnetic properties of Osn (n = 11 ∼ 22) clusters
Structure and magnetic properties of Osn (n = 11 ∼ 22) clusters
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DOI：
10.1088/1674-1056/22/12/123102
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发表时间：
2013-12
影响因子：
1.7
通讯作者：
Zhang Xiurong;Zhang Fu-xing;Chen Chen-Chen;Yu Ai-hua
中科院分区：
文献类型：
--
作者：
Zhang Xiurong;Zhang Fu-xing;Chen Chen-Chen;Yu Ai-hua
利用密度泛函理论（DFT）系统研究了Osn （n = 11 ~ 22）簇的结构和磁性能。对于每种尺寸，计算每个原子的平均结合能、总能量的二阶差和最高已占据分子轨道(HOMO) -最低未占据分子轨道（LUMO）的间隙来分析团簇的稳定性。Os14和Os18簇的结构基于密排的六边形结构，它们具有最大的稳定性，因此n = 14, 18是幻数。5d电子在Osn簇的化学反应中起主导作用。Osn簇的磁矩在n = 12左右淬灭，当n = 18 ~ 22时，由于电子转移的差异，磁矩值接近于零。
The structure and magnetic properties of Osn (n = 11 ~ 22) clusters are systematically studied by using density functional theory (DFT). For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital (HOMO)— the lowest unoccupied molecular orbital (LUMO) gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n = 14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n = 12, and when n = 18 ~ 22 the value approximates to zero, due to the difference of electron transfer.