Keywords = reactivity
A DFT Request for the Band Gap, NBO Analysis, and Global Reactivity of the Doped Metallofullerenes and their Complexes with H2 Molecules

Volume 42, Issue 3, March 2023, Pages 835-852

10.30492/ijcce.2023.560042.5519

Mustafa M. Kadhim; Sarvin Mohammadi Aghdam; Bayan Azizi; Sheida Ahmadi; Mohammad Reza Poor Heravi; Abdol Ghaffar Ebadi; Zahra Rahmani