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| Electronic Structure Calculation for Co_6(μ_6-C)(μ_3-S)_2(CO)_(12) Cluster | |
| 摘 要： | ItiswellAnownthametalclusterscontalninganintershhalnon-metalatomven'welImodelforcatalysisofcatalystSorotherphenomenonofsndcesciencef'-=].However.chermStSoftenpuzzleoverthefonnationmechanismandtheintershhalatom.Qfcourse'thehUemoleculeisoneexampleofthecase.Here.weattempttounderstandtheseprOblemsbytheelectronicStrUctUrecalculationOfthecluster.Themoleculargeometwofthecltistercomesfromx-ra}'theonanalysis1']ltbelongstoD3hp'mmetn'.ItisshowninFigUre1.H-Iineatondcorbital5wereadoptedforalIatoms.… |
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