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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/13856

Title: Magnetostructural effects in ligand stabilized Pd-13 clusters: a density functional theory study
Authors: Fresch, B.
BOYEN, Hans-Gerhard
Remacle, F.
Issue Date: 2012
Citation: NANOSCALE, 4 (14), p. 4138-4147
Abstract: We show computationally that ligation allows tuning of the magnetostructural properties of the Pd-13 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 C-3v, C-s and I-h geometries. Ligation stabilizes the I-h geometry and quenches the high spin states, down to a triplet for Pd-13(PH3)(12) and to a quintet for Pd-13(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 Pd-13(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.
Notes: [Fresch, B.; Remacle, F.] Univ Liege, Dept Chem, B-4000 Liege, Belgium. [Boyen, H. -G.] Hasselt Univ, Inst Mat Res IMO, B-3590 Diepenbeek, Belgium. [Boyen, H. -G.] IMEC VZW, Div IMOMEC, B-3590 Diepenbeek, Belgium. fremacle@ulg.ac.be
URI: http://hdl.handle.net/1942/13856
DOI: 10.1039/c2nr30581j
ISI #: 000305883700017
ISSN: 2040-3364
Category: A1
Type: Journal Contribution
Validation: ecoom, 2013
Appears in Collections: Research publications

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