Highly reactive complexes with promising strong magnetic response based on GADOLINIUM BORATE (cas 13709-90-5)s and oxyanions

Add time:09/10/2019    Source:sciencedirect.com

In this work molecular cluster calculations are performed using density functional theory to study new complexes of gadolinium borates and oxyanions. Hyperhalogen behavior is predicted for the Gd(BO2)4 cluster, which has a calculated electron affinity of 6.67 eV and a ground state spin multiplicity 2S+1=7. The results show that the GdO2 oxyanion can be also used as building blocks of superhalogens: for Gd(GdO2)4, EA = 6.13 eV and 2S+1=37. Given that the binding energies of the BO2 and GdO2 dimers are comparable (1.70 and 2.49 eV, respectively), and the former can be used as building blocks of even higher reactive moieties, it is predicted that the latter can act similarly.

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