title: H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional.
abstract: The recently suggested MPWB1K functional is tested on H2@C60, Ne@C60, and N2@C60 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 H2@C60, Ne@C60, and N2@C60 are at least 4 kcal/mol, slightly less than 4 kcal/mol, and about 9 kcal/mol, respectively.
authors.affiliation: Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan, Institute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan-ROC, and Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701.
authors.forename: Zdeněk
authors.initials: Z
authors.lastname: Slanina
authors.affiliation: Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan, Institute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan-ROC, and Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701.
authors.forename: Peter
authors.initials: P
authors.lastname: Pulay
authors.affiliation: Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan, Institute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan-ROC, and Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701.
authors.forename: Shigeru
authors.initials: S
authors.lastname: Nagase