Sm@C1(153491)-C94: A missing isomer from Sm@C94 mono-metallofullerenes

⿢For the Sm-containing EMF Sm@C94, a novel structure, namely Sm@C1(153491)-C94, has been reported for the first time.⿢The frontier molecular orbital, natural electron configuration, and Mayer bond order of Sm@C1(153491)-C94 and Sm@C3v(153493)-C94 were investigated to uncover their electronic properties.⿢The structural correlation among three isomers of Sm@C2n(20 = 92⿿94) is disclosed.