Date of Award

7-1-2011

Degree Type

Thesis

University or Center

Clark Atlanta University(CAU)

School

School of Arts and Sciences

Degree Name

M.S.

Department

Physics

First Advisor

Dr. Xiao-Qian Wang

Second Advisor

Dr. Michael D. Williams

Abstract

Recent experimental work reported the synthesis, isolation and characterization of a “Russian-doll”-style endohedral fullerene, encompassing a carbon dimer within a scandium tetrahedron, all encased by a C80 cage. We have first investigated the equilibrium conformations and the associated charge transfer of the endohedral fullerene Sc4C2C80 based on first-principles density functional calculations; and secondly its electronic properties based on first-principles density functional calculations coupled with many-body GW correction. In the first part our results show that a distorted tetrahedron Sc4 cluster enfolding around the C2 dimer has the desired electronic structure that leads to efficient charge transfer to the open-shell icosahedral C80. A detailed analysis of the charge transfer between the Sc4C2 configurations and the icosahedral C80 cage indicate that the structural stability of the Russian-doll structured Sc4C2@C80 can be attributed to the donor-acceptor effects. In the second part, the calculation results yield a GW rectified gap of 1.8 eV for the “Russian-doll” structured Sc4C2@C80, 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 the C80 shell.


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