Encapsulation of Hydrogen Molecules in C-50 Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H-2@C-50 and 2H(2)@C-50 Complexes

Zeinalinezhad, A; Sahnoun, R

Sahnoun, R (corresponding author), Baze Univ Abuja, Dept Chem, Fac Comp & Appl Sci, Abuja, Nigeria.

ACS OMEGA, 2020; 5 (22): 12853

Abstract

Various DFT functionals, including those containing long-range interactions and dispersion, together with HF and MP2 theoretical methods, were used to......

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