![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
Single-Molecule
Magnets have potential applications in several nano-technology applications
including in high-dense information storage devices and realization of this
potential application lies in enhancing the barrier height for magnetization
reversal (Ueff). Recent literature examples suggest that the maximum
values that one can obtain using a ligand field are already accomplished. Here
we have explored using a combination of DFT and ab initio CASSCF calculations,
the way to enhance the barrier height using an oriented external electric field
for top three Single-ion Magnets ([Dy(Py)5(OtBu)2]+
(1) and [Er{N(SiMe3)2}3Cl]-
(2) and [Dy(CpMe3)Cl] (3)). For the first time our study
reveals that, for apt molecules, if appropriate direction and value of electric
fields are chosen, the barrier height could be enhanced twice that of the limit
set by the ligand field. This novel non-chemical-fine tuning approach to
modulate the magnetic anisotropy is expected to yield new generation SIMs.
