An MP2 investigation on the encapsulation of H2 and 2H2 inside C50 fullerene

The possibility of encapsulation of one and two H2 molecule inside C50 fullerene was investigated at MP2 level of theory. By calculating the complexation energy, it was confirmed that H2@C50 complex is thermodynamically stable, while 2H2@C50 one is unstable. This was evidenced by negative complexation energy for H2@C50 and positive one for 2H2@C50 calculated using different basis sets. Examination of the host–guest interaction forces and strain energies in both complexes and the maximum expansion of the C50 cage before C–C bonds breaking also proved that only one H2 can reside inside the C50 cage.