Abstract
The structural, electronic and magnetic properties of Co8S6(PH3)8 and Co8S6(PH3)m(CO)n (1<=n<=2) clusters have been studied in detail using the first-principle method based on density functional theory. The presence of CO can significantly enhances the activity of Co8S6(PH3)8 clusters and manipulates magnetic properties. Detailed PDOS analysis shows that the charge transfer from Co atom to CO reduces the magnetic moment of the corresponding Co atoms. Not only by decreasing the Fermi level of the Co8S6(PH3)8 from -3.02 eV to -3.22, -3.41 eV, but also disappearing the H-L gap at the Fermi level.
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