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Size-selective self-assembly of magnetic Mn nanoclusters on Si(111)
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30.The adsorption energy of the following next Mn atom is defined by (N + 1)*Ead(N + 1) − N*Ead(N), where Ead(N + 1) and Ead(N) are the average adsorption energy of MnN + 1 and MnN clusters, respectively.
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33.See supplementary material at http://dx.doi.org/10.1063/1.4801924 for more detailed simulated STM images for Mn11 and Mn12. [Supplementary Material]
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801924
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Figures

Image of FIG. 1.

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FIG. 1.

(a) Potential-energy surface for the adsorption of Mn atom on the FHUCs of Si(111)-(7 × 7) surface. (b) Energy along the path H2 → H2 → H1. (c) Energy along the path H2 → H3 → H2. The corresponding adsorption sites H1, H2, H3, T1, and T2 are indicated in (a).

Image of FIG. 2.

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FIG. 2.

Optimized configurations for Mn atoms on the FHUC of the Si(111)-(7 × 7) surface. Large (blue), medium (red), and small (gray) balls represent the Mn atoms, the Si adatoms, and the second layer Si atoms, respectively. The ground state adsorption energies (in eV) and magnetic moments (in μ B ) are listed below each structure.

Image of FIG. 3.

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FIG. 3.

Atomic binding energy versus the nucleation process to form Mn N clusters on Si(111) surface. N = 1 ∼ 16 is the number of Mn atoms. The insets show the structures of Mn7 and Mn13 magic clusters.

Image of FIG. 4.

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FIG. 4.

(a) and (b) Simulated STM image of Mn7 versus the experimental STM image of small triangle clusters on Si(111)-(7 × 7) surface. 19 (c) and (d) Simulated STM image of Mn13 versus the experimental STM image of large rounded hexagonal clusters on Si(111)-(7 × 7) surface. 20

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/content/aip/journal/jcp/138/16/10.1063/1.4801924
2013-04-24
2014-04-18

Abstract

We show by first-principles calculations two types of magnetic magic Mn clusters on the Si(111)-(7 × 7) surface. The first is a small triangular Mn7 cluster stabilized by the solid-centered Mn–Si3 bonds on the top layer, and the second is a large hexagonal Mn13 cluster favored by the confining potential wells of the faulted half unit cells on the Si(111) surface. These two structural models are distinct from that of the planar group-III clusters on Si(111) and produce simulated scanning tunneling microscopy images in reasonable agreement with recent experimental observations. These results offer key insights for understanding the complex energetic landscape on the Si(111)-(7 × 7) surface, which is critical to precisely controlled growth of Mn nanocluster arrays with specific size, magnetic moment, and good uniformity.

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Scitation: Size-selective self-assembly of magnetic Mn nanoclusters on Si(111)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801924
10.1063/1.4801924
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