Article ID Journal Published Year Pages File Type
5384491 Chemical Physics Letters 2011 6 Pages PDF
Abstract
► A first ab initio study of the manganese cluster with the 1.9 Å X-ray resolution. ► We examined all possible axial spin structures using B3LYP method of Mn(IV)4 and Mn(III)4 cases. ► We analyzed the energy spectra of spin states using Heisenberg 6 J model. ► Energy gaps are quite small, which is related to the labile character of the cluster.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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