Theoretical Investigation Of Geometry And Electronic Properties Of C60 Molecule Placed On Si (001) And Si (111) Surfaces

Atomic and electronic structure of C60 molecules deposited on Si (001) and Si (111) surfaces were investigated within the framework of density functional theory. Different configurations of compartments mutual arrangement were considered. Then, electronic structure of the most favorable ones was analyzed. It was found that silicon surfaces change their properties significantly due to the interaction with fullerene molecule. Fullerene, in turn, loses its high symmetry which also leads to change in electronic structure. Index Terms — Buckminsterfullerene, Density Functional Theory, Silicon, Quantum Dots.