Structure Dependent Magnetic Coupling in Cobalt-Doped Silicon Clusters

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• 作者：Yejun Li ; Nguyen Minh Tam ; Alex P. Woodham ; Jonathan T. Lyon ; Zhe Li ; Peter Lievens ; André Fielicke ; Minh Tho Nguyen ; Ewald Janssens
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：September 1, 2016
• 年：2016
• 卷：120
• 期：34
• 页码：19454-19460
• 全文大小：436K
• 年卷期：0
• ISSN：1932-7455

文摘

The structure of cobalt-doped silicon clusters, Si_nCo⁺ (n = 5–8) and Si_nCo₂⁺ (n = 8–12), is investigated in a combined infrared multiple photon dissociation spectroscopy and density functional theory study. The singly doped clusters have exohedral structures in which the Co atom substitutes an atom of bare Si_n+1⁺ clusters. In the doubly doped Si_nCo₂⁺ clusters, the second Co atom is adsorbed to the singly doped counterparts and, for n ≥ 9, one of the Co atoms is encapsulated by a silicon cage. Computational analysis of the electronic and magnetic properties of the identified isomers indicates a distance dependent magnetic coupling between the Co atoms in the Si_nCo₂⁺ clusters.