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Transition metal sulfide clusters below the cluster-platelet transition : Theory and experiment

Transition metal sulfide clusters below the cluster-platelet transition : Theory and experiment

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GEMMING, Sibylle, Gotthard SEIFERT, Matthias GÖTZ, Tim FISCHER, Gerd GANTEFÖR, 2010. Transition metal sulfide clusters below the cluster-platelet transition : Theory and experiment. In: physica status solidi (b). 247(5), pp. 1069-1076. ISSN 0370-1972

@article{Gemming2010Trans-12483, title={Transition metal sulfide clusters below the cluster-platelet transition : Theory and experiment}, year={2010}, doi={10.1002/pssb.200945480}, number={5}, volume={247}, issn={0370-1972}, journal={physica status solidi (b)}, pages={1069--1076}, author={Gemming, Sibylle and Seifert, Gotthard and Götz, Matthias and Fischer, Tim and Ganteför, Gerd} }

eng Seifert, Gotthard Götz, Matthias Ganteför, Gerd Seifert, Gotthard The structural and electronic properties of neutral and anionic molybdenum sulfide clusters with the composition Mo3Sn (n=0–12) were studied by density-functional calculations. The theoretical results are confirmed by a comparison with photoelectron spectra of the corresponding W3Sn- anions providing experimental values for the vertical detachment energies (VDEs) and the highest occupied (HOMO) and lowest unoccupied (LUMO) gaps. For sulfur contents up to n=9 the clusters are composed of a central Mo3 unit, which is decorated by bridging, terminal, and three-fold coordinated S atoms. For n>9, a cleavage of the Mo3 center is observed. The formation of disulfide like ions is found for Mo3S9 and larger species. In accordance with investigations of MoSn, Mo2Sn, and Mo4Sn clusters, the heat of formation and the VDEreaches a maximum in the sulfur-rich region beyond the composition Mo:S=1:2. Götz, Matthias Ganteför, Gerd 2010 Publ. in: Physica Status Solidi (B) ; 247 (2010), 5. - pp. 1069-1076 Fischer, Tim 2011-09-05T13:32:05Z Gemming, Sibylle Gemming, Sibylle Transition metal sulfide clusters below the cluster-platelet transition : Theory and experiment deposit-license 2011-09-05T13:32:05Z Fischer, Tim

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