H-2, Ne, and N-2 energies of encapsulation into C-60 evaluated with the MPWB1K functional

by Slanina, Zdenek; Pulay, Peter; Nagase, Shigeru

The recently suggested MPWB1K functional is tested on H-2@C-60, Ne@C-60, and N-2@C-60 as a tool for evaluations of stabilization energies upon encapsulation of nonmetallic species into fullerenes. It is found that the MPWB1K ( modified Perdew-Wang and Becke functionals) values can be within a few kilocalories per mole from the MP2 or SCS-MP2 (spin-component scaled MP2) values so that further applications of the functional are clearly encouraged. The best estimates of the encapsulation-energy gains found for H-2@C-60, Ne@ C-60, and N-2@C-60 are at least 4 kcal/mol, slightly less than 4 kcal/mol, and about 9 kcal/ mol, respectively.

Journal
Journal of Chemical Theory and Computation
Volume
2
Issue
3
Year
2006
Start Page
782
ISBN/ISSN
1549-9626; 1549-9618
DOI
10.1021/ct0503320