THEORETICAL STUDY ON ENDOHEDRAL COMPLEXES C₂H₂–C₆₀, C₂H₄–C₆₀, AND C₂H₆–C₆₀

Abstract

Three endohedral fullerenes C 2 H 2 – C 60 , C 2 H 4 – C 60 , and C 2 H 6 – C 60 are investigated theoretically using density functional theory. Their electronic and structural properties are studied. The calculations suggest that the formations of these complexes are endothermic; the dopant and C 60 cage affect each other rarely except for the slight distortion of C 60 cage and compression of the hydrocarbon molecules. A small quantity of electron transfer from C 60 to the hydrocarbon molecule was also observed. Accordingly, C 60 could theoretically be a good container for some small hydrocarbon molecules.