Abstract
We have studied the electronic properties of a 'Russian-doll'-style endohedral fullerene Sc4C2@C-80 based on first-principles density-functional calculations coupled with many-body GW correction. Our calculation results yield a GW rectified gap of 1.8 eV for the 'Russian doll' structured Sc4C2@C-80, in very good conformity with experimental observed value of 1.6 eV. The calculated electronic characteristics of the Russian-doll fullerene reveal distinct shell structures, which are embellished in the GW approach. The analysis of vibrational frequency demonstrates profound hybridizations associated with the interactions between the Sc4C2 core and C-80 shell. (c) 2011 Elsevier B.V. All rights reserved.