Using density functional theory based calculations we show that transition metal atoms such as V sandwiched between organic molecules can be made into ferroelectric or even multiferroic materials by suitably replacing H atoms linking to the C atoms with suitable ligands. We demonstrate this by using -F, -Cl, -CN, -NO2, =O, or �OH as ligands and C6H6 and C5H5 as organic molecules.  The dipole moments range from 0.8D to 7.2D. A maximum polarization of 22.0 �C/cm2 can be achieved on crystallized transition-metal-molecular sandwich nanowires decorated by =O groups. When V atom is sandwiched between organic molecules, it acquires a magnetic moment making the system multiferroic due to the coexistence of ferroeletricity and ferromagnetism. This study provides new pathways to the synthesis of ferroelectric and multiferroic materials with potential applications.

Designing organic multiferroic materials through decorations of transition-metal-molecular sandwich nanowires

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.