title: C5Li7(+) and O2Li5(+) as noble-gas-trapping agents.
abstract: The noble-gas-trapping ability of the star-shaped C(5)Li(7)(+) cluster and O(2)Li(5)(+) super-alkali cluster is studied by using ab initio and density functional theory (DFT) at the MP2 and M05-2X levels with 6-311+G(d,p) and 6-311+G(d) basis sets. These clusters are shown to be effective noble-gas-trapping agents. The stability of noble-gas-loaded clusters is analyzed in terms of dissociation energies, reaction enthalpies, and conceptual DFT-based reactivity descriptors. The presence of an external electric field improves the dissociation energy.
authors.affiliation: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India.
authors.forename: Sudip
authors.initials: S
authors.lastname: Pan
authors.forename: Maryel
authors.initials: M
authors.lastname: Contreras
authors.forename: Jonathan
authors.initials: J
authors.lastname: Romero
authors.forename: Andres
authors.initials: A
authors.lastname: Reyes
authors.forename: Pratim K
authors.initials: PK
authors.lastname: Chattaraj
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino