Abstract
The geometries and electronic properties of two new endohedral metalloborofullerenes M2@B80 (M=Sc, Y) were investigated by means of density functional theory computations. The two complexes feature favorable binding energies, suggesting a considerable possibility to be achieved. Sc2@B80 exhibits a flexible metal motion with tunable magnetic moment and may be a promising single molecular magnetic switch. The metal-metal and metal-cage bonding natures were thoroughly disclosed by using various theoretical approaches. Their excellent stabilities were confirmed by the Born-Oppenheimer molecular dynamics simulations at different temperatures. Finally, infrared spectra and 11B nuclear magnetic resonance spectra were simulated to assist experimental characterization.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
