Abstract
Any single molecular magnets (SMMs) perspective for application is as good as its magnetization stability in ambient conditions. Endohedral metallofullerenes (EMFs) provide a solid basis for promising SMMs. In this study, we investigated the behavior of functionalized EMFs on a gold surface (EMF-L-Au). Having followed the systems molecular dynamics paths, we observed that the chemically locked inner cluster inside fullerene cage will remain locked even at room temperature due to the ligand-effect. We have located multiple possible minima with different charge arrangements between EMF-L-Au fragments. Remarkably, the charge state of the EMF inner cluster remained virtually constant and so magnetic properties are expected to be untouched. © 2018 Wiley Periodicals, Inc.
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