Unexpected diverseness on electronic density and bonding behaviours for Sc2X@C2v(63751)-C86 and Sc2X@C1(63755)-C86 (X = S and O)

摘要: Abstract Decisive investigations on stabilities of Sc2O@C86 and Sc2S@C86 isomers were carried out via density functional theory with statistical thermodynamic method. Sc2X@C2v(63751)-C86 Sc2X@C1(63755)-C86 (X = O S), observing isolated pentagon rules, confirmed as thermodynamically preferred within fullerene-formation temperature. Particularly, it is the first time to acknowledge C1(63755)-C86 host for encapsulating Sc2X herein. Interactions between Sc non-metal atoms in S) specifically explored. Importantly, characteristics electron ellipticity independent X-Sc bonds their bonding paths performed clear distinction due weak intramolecular interaction.