![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://chemrxiv.org/engage/assets/public/chemrxiv/images/logos/orcid.png)
Abstract
We study intramolecular electron transfer in the single-molecule magnetic complex [Mn12O12(O2CR)16 (H2O)4] for R = -H, -CH3, -CHCl2, -C6H5, -C6H4F ligands as a mechanism for switching of the molecular dipole moment. Energetics are obtained using the density functional theory (DFT) with onsite Coulomb energy correction (DFT+U). Lattice distortions are found to be critical for localizing an extra electron on one of the easy sites on the outer ring in which localized states can be stabilized. We find that the lowest energy path for charge transfer is for the electron to go through the center via superexchange mediated tunneling. The energy barrier for such a path ranges from 0.4 meV to 54 meV depending on the ligands and the isomeric form of the complex. The electric field needed to move the charge from one end to the other, thus reversing the dipole moment, is 0.01 - 0.04 V/Å.
Version notes
In version 2 of the manuscript we included electric field and electric displacement for all studied ligands and improved Computational Approach section.
Content
Supplementary weblinks
Center for Molecular Magnetic Quantum Materials
Our mission is to deepen the understanding of critical materials physics and chemistry to the point of making useful quantum materials from molecular magnets. The driving objective is to design and perfect the underlying materials science essential for future computers and electronics.
M2QM' GitHub
GitHub repository of M2QM center for developed software and data
