Size effect of endohedral cluster on fullerene cage: Preparation and structural studies of Y3N@C78-C2

Abstract

A new metallofullerene Y(3)N@C(78)-C(2) was synthesized and characterized. It was shown that Y(3)N@C(78) has an unconventional C(78)-C(2) cage with two pairs of fused pentagons closely bonded with two yttrium atoms. DFT calculations showed that the size of the ionic radii of the metals forming the caged cluster plays an important role in the non-isolated-pentagon-rule-feature of the C(78) cage.