Coordination-driven magnetic-to-nonmagnetic transition in manganese-doped silicon clusters

Zamudio-Bayer, Vicente; Leppert, Linn; Hirsch, Konstantin; Langenberg, A.; Rittmann, J.; Kossick, M.; Vogel, M.; Richter, R.; Terasaki, Akira; Möller, T.; Issendorff, Bernd von; Kümmel, Stephan; Lau, J. Tobias

doi:10.1103/physrevb.88.115425

Cited by 55 publications

(57 citation statements)

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“…In fact, doping silicon clusters with appropriate transition metal atoms [37][38][39][40][41] can reduce the number of dangling bonds on the cluster surface or even fully saturate them via pd hybridization, and thereby change the geometrical structures and chemical reactivities compared to pure silicon clusters. Accordingly, novel physical and chemical properties of transition-metal doped silicon clusters, e.g., size-specific stability, 30,42 magnetic, 17,28,37,39,43 and optical properties, 44 open up many new and exciting applications, for instance, for silicon-based nano-devices in optoelectronics, tunable lasers, and sensors.…”

Section: Introductionmentioning

confidence: 99%

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Claes

Haertelt

et al. 2016

Phys. Chem. Chem. Phys.

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In this work, the structures of cationic Si n Nb + (n = 4-12) clusters are determined using the combination of infrared multiple photon dissociation (IR-MPD) and density functional theory (DFT) calculations. The experimental IR-MPD spectra of the argon complexes of Si n Nb + are assigned by comparison to the calculated IR spectra of low-energy structures of Si n Nb + that are identified using the stochastic 'random kick' algorithm in conjunction with the BP86 GGA functional. It is found that the Nb dopant tends to bind in an apex position of the Si n framework for n = 4-9 and in surface positions with high coordination numbers for n = 10-12. For the larger doped clusters, it is suggested that multiple isomers coexist and contribute to the experimental spectra. The structural evolution of Si n Nb + clusters is similar to V-doped silicon clusters (J. Am. Chem. Soc., 2010, 132, 15589-15602), except for the largest size investigated (n = 12), since V takes an endohedral position in Si 12 V + . The interaction with a Nb atom, with its partially unfilled 4d orbitals leads to a significant stability enhancement of the Si n framework as reflected, e.g. by high binding energies and large HOMO-LUMO gaps.

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Section: Introductionmentioning

confidence: 99%

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Claes

Haertelt

et al. 2016

Phys. Chem. Chem. Phys.

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“…Refs. [5][6][7][8], assessing them experimentally is extremely challenging. These difficulties result to a large extent from the difficulty to probe and control the Mn incorporation in different configurations: substitutional, interstitial and precipitates of different compounds and structures.…”

Section: Introductionmentioning

confidence: 99%

Direct observation of the lattice sites of implanted manganese in silicon

et al. 2016

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Mn-doped Si has attracted significant interest in the context of dilute magnetic semiconductors. We investigated the lattice location of implanted Mn in silicon of different doping types (n, n + and p + ) in the highly dilute regime. Three different lattice sites were identified by means of emission channeling experiments: ideal substitutional sites; sites displaced from bond-centered towards substitutional sites and sites displaced from anti-bonding towards tetrahedral interstitial sites. For all doping types investigated, the substitutional fraction remained below ∼ 30%. We discuss the origin of the observed lattice sites as well as the implications of such structures on the understanding of Mn-doped Si systems.

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“…In particular for free as determined by gasphase x-ray magnetic circular dichroism (XMCD) spectroscopy [34][35][36][37][38][39][40] that was only recently introduced for free molecular ions. 39,40 All states that are found in our study carry significant orbital angular momentum that disagrees with theoretical preferences for Σ states.…”

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confidence: 99%

Electronic ground states of Fe2+ and Co2+ as determined by x-ray absorption and x-ray magnetic circular dichroism spectroscopy

Zamudio-Bayer

Hirsch

Langenberg

et al. 2015

The Journal of Chemical Physics

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Coordination-driven magnetic-to-nonmagnetic transition in manganese-doped silicon clusters

Cited by 55 publications

References 54 publications

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Direct observation of the lattice sites of implanted manganese in silicon

Electronic ground states of Fe2+ and Co2+ as determined by x-ray absorption and x-ray magnetic circular dichroism spectroscopy

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