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Issue 14, 2012
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Magnetostructural effects in ligand stabilized Pd13 clusters: a density functional theory study

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Abstract

We show computationally that ligation allows tuning of the magnetostructural properties of the Pd13 cluster. The bare, phosphine and thiol capped clusters were investigated at the density functional level. The most stable conformers of the bare cluster are of high spin, septet and nonet and of distorted C3v, Cs and Ih geometries. Ligation stabilizes the Ih geometry and quenches the high spin states, down to a triplet for Pd13(PH3)12 and to a quintet for Pd13(SCH3)12.The influence of the two capping systems on the magnetostructural properties of the ligated clusters is analyzed in connection with their different bonding properties. The mixed ligand species Pd13(SCH3)6(PH3)6 is also characterized. Due to the multiple energetically accessible spin states, unusual thermal behaviour of the average magnetic moment is predicted for these clusters.

Graphical abstract: Magnetostructural effects in ligand stabilized Pd13 clusters: a density functional theory study

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Publication details

The article was received on 10 Mar 2012, accepted on 05 May 2012 and first published on 08 May 2012


Article type: Paper
DOI: 10.1039/C2NR30581J
Citation: Nanoscale, 2012,4, 4138-4147
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    Magnetostructural effects in ligand stabilized Pd13 clusters: a density functional theory study

    B. Fresch, H.-G. Boyen and F. Remacle, Nanoscale, 2012, 4, 4138
    DOI: 10.1039/C2NR30581J

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