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An MP2 investigation on the encapsulation of H2and 2H2inside C50fullerene

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
594
Identifiers
DOI: 10.1016/j.cplett.2014.01.024
Disciplines
  • Physics

Abstract

Abstract 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 [email protected] complex is thermodynamically stable, while [email protected] one is unstable. This was evidenced by negative complexation energy for [email protected] and positive one for [email protected] 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.

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