Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes

Abstract

Hydrogenated small fullerenes (Cn, n 0.99) to full DFT-LDA calculations at a fraction of the computational cost. This allowed identification of the most stable hydrogenated fullerenes up to 4H for four fullerenes, namely two isomers of C28 and C40, via “brute force” systematic testing of all symmetry-inequivalent combinations. The approach shows promise for wider systematic studies of smaller hydrogenated fullerenes.

Keywords

• fullerene
• hydrogenation
• DFT
• functionalisation
• growth
• xTB