Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates
A detailed study on the single-molecule ferroelectric property of Preyssler-type polyoxometalates (POMs), [M3+P5W30O110]12− (M = La, Gd, and Lu), is performed by density functional theory calculations. Linked to one H2O molecule, the cation (M3+) encapsulated in the cavity of the Preyssler framework...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2021-02-01
|
| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/5.0035778 |