Sc3N and Sc2C2 encapsulated B40: Smarter than its carbon analogue

• Sc3N and Sc2C2 encapsulations in B40 and C40 fullerenes are studied for first time.
• A critical comparative study on the usefulness of B40 and C40 is performed.
• Structure, electronic and magnetic properties are investigated employing DFT.
• B40 complexes are found as better functional nanomaterials than its C40 analogues.
• B40 shows more usefulness over C40 for catalytic and magnetic applications.

A detailed comparative investigation on the recently synthesised B40 and C40 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 (B40) and its encapsulated nitride (Sc3N@B40) and carbide (Sc2C2@B40) endohedral borofullerenes as the better candidates for future novel nano-applications compared to their carbon bucky ball analogues.

Figure optionsDownload as PowerPoint slide