2X@ C 2 v (63751)-C 86 and Sc 2X@ C 1(63755)-C 86 (X?=?S and O)]]>

摘要

Decisive investigations on stabilities of Sc2O@C86and Sc2S@C86isomers were carried out via density functional theory with statistical thermodynamic method. Sc2X@C2v(63751)-C86and Sc2X@C1(63755)-C86(X?=?O and S), observing isolated pentagon rules, were confirmed as thermodynamically preferred isomers within fullerene-formation temperature. Particularly, it is the first time to acknowledgeC1(63755)-C86as host for encapsulating Sc2X (X?=?O and S), herein. Interactions between Sc and non-metal atoms in Sc2X@C2v(63751)-C86and Sc2X@C1(63755)-C86(X?=?O and S) were specifically explored. Importantly, characteristics and electron density ellipticity for independent X-Sc (X?=?O and S) bonds and their bonding paths performed clear distinction due to weak intramolecular interaction.