Sc3N and Sc2C2 encapsulated B40: Smarter than its carbon analogue

A detailed comparative investigation on the recently synthesised B-40 and C-40 along with their metal nitride (Sc3N)and carbide (Sc2C2) encapsulated endohedral fullerenes, is performed under density functional theory for the first time. The structures, electronic, thermodynamic and magnetic properties of all the considered compounds are explored in detail. The present study identifies borospherene (B-40) and its encapsulated nitride (Sc3N@B-40) and carbide (Sc2C2@B-40) endohedral borofullerenes as the better candidates for future novel nano-applications compared to their carbon bucky ball analogues. (C) 2016 Elsevier B.V. All rights reserved.