Table of Contents
Molecules, Volume 24, Issue 3 (February-1 2019)
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Cover Story (view full-size image) Zhang et al. predict a new class of polar metallocene crystals, which may be useful as active [...] Read more. Zhang et al. predict a new class of polar metallocene crystals, which may be useful as active materials. The crystals are built from polar metallocene molecules. Their computations for the structural and magnetic properties of known metallocenes using Density Functional Theory (DFT) computations with non-local van der Waals interactions agree well with previous relevant experiments. They predict new materials including metallocene sandwiches with furan or pyrrole, and find Mn-azametallocene Mn(C4H4N)2 to have a polar and ferromagnetic ground state, making it particularly interesting for further study. Other compounds have antiferromagnetic or non-magnetic ground states, and/or are antipolar. Some antipolar compounds have metastable polar or ferroelectric states under imposed electric fields. They predict significant polarizations of greater than 5 μC/cm2. View this paper.