We develop a method that combines data mining and first principles calculation to guide the designing of distorted cubane Mn4+ Mn 33+ single molecule magnets. The essential idea of the method is a process consisting of sparse regressions and cross-validation for analyzing calculated data of the materials. The method allows us to demonstrate that the exchange coupling between Mn4 + and Mn3 + ions can be predicted from the electronegativities of constituent ligands and the structural features of the molecule by a linear regression model with high accuracy. The relations between the structural features and magnetic properties of the materials are quantitatively and consistently evaluated and presented by a graph. We also discuss the properties of the materials and guide the material design basing on the obtained results.
|Journal||Journal of Chemical Physics|
|Publication status||Published - 2014 Jan 28|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry