title: Formation of dimers of light noble atoms under encapsulation within fullerene's voids.
abstract: Van der Waals (vdW) He2 diatomic trapped inside buckminsterfullerene's void and preserving its diatomic bonding is itself a controversial phenomenon due to the smallness of the void diameter comparing to the He-He equilibrium distance. We propound a computational approach, including smaller fullerenes, C20 and C28, to demonstrate that encapsulation of He2 inside the studied fullerenes exhibits an interesting quantum behavior resulting in a binding at shorter, non-vdW internuclear distances, and we develop a computational model to interpret these He-He bonding patterns in terms of Bader's atom-in-molecule theory. We also conjecture a computational existence of He2@C60 on a solid basis of its theoretical UV absorption spectrum and a comparison with that of C60.
authors.affiliation: Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, Kyiv, 01601 Ukraine.
authors.forename: Tymofii Yu
authors.initials: TY
authors.lastname: Nikolaienko
authors.affiliation: Bogolyubov Institute for Theoretical Physics, 14-b, Metrolohichna str., Kyiv, 03680 Ukraine.
authors.forename: Eugene S
authors.initials: ES
authors.lastname: Kryachko
keywords: Bonding patterns; Fullerene confinement; Noble atoms dimers; QTAIM