Experimental and theoretical studies on inorganic magic clusters : M4X6 (M = W, Mo, X = O, S)

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2004
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Bertram, Nils
Kim, Young Dok
Sun, Qiang
Jena, Purusottam
Tamuliene, Jelena
Seifert, Gotthard
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Chemical Physics Letters ; 396 (2004), 4-6. - S. 341-345
Zusammenfassung
Studies using ultraviolet photoelectron spectroscopy (UPS) and density functional theory (DFT) demonstrate that M4X6 (M = W, Mo and X = O, S) clusters show large gaps (about 2 eV) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), indicative of their high stability and chemical inertness. In particular, W4O6 has a lower symmetry and a larger HOMO LUMO gap than other hitherto discovered magic clusters. Although the similarity between the electronic structures of W4O6 and Mo4S6 may be regarded as an indication that both clusters have similar geometric structures, our detailed DFT-calculations reveal otherwise. This result implies that synergetic approach using theoretical and experimental methods are essential to shed light on cluster geometries.
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ISO 690BERTRAM, Nils, Young Dok KIM, Gerd GANTEFÖR, Qiang SUN, Purusottam JENA, Jelena TAMULIENE, Gotthard SEIFERT, 2004. Experimental and theoretical studies on inorganic magic clusters : M4X6 (M = W, Mo, X = O, S). In: Chemical Physics Letters. 396(4-6), pp. 341-345. Available under: doi: 10.1016/j.cplett.2004.08.057
BibTex
@article{Bertram2004Exper-5313,
  year={2004},
  doi={10.1016/j.cplett.2004.08.057},
  title={Experimental and theoretical studies on inorganic magic clusters : M4X6 (M = W, Mo, X = O, S)},
  number={4-6},
  volume={396},
  journal={Chemical Physics Letters},
  pages={341--345},
  author={Bertram, Nils and Kim, Young Dok and Ganteför, Gerd and Sun, Qiang and Jena, Purusottam and Tamuliene, Jelena and Seifert, Gotthard}
}
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