Decisive　investigations　on　stabilities　of　Sc2O@C-86　and　Sc2S@C-86　isomers　were　carried　out　via　density　functional　theory　with　statistical　thermodynamic　method.　Sc-2　X@C-2v(63751)-C-86　and　Sc2X@C-1(63755)-C-86(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　acknowledge　C1(　)63755)-C(86　)as　host　for　encapsulating　Sc2X　(X　=　0　and　S),　herein.　Interactions　between　Sc　and　nonmetal　atoms　in　Sc2X@C-2v　(63751)-C-86　and　Sc2X@C-1(63755)-C-86(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.　(C)　2018　Elsevier　B.V.　All　rights　reserved.