DFT computations of the lattice constant, stable atomic structure and the ground state energy per atom of fullerenes (C60)

Abstract

This paper presents the most stable atomic structure and lattice constant of Fullerenes (C₆₀). FHI-aims DFT code was used to predict the stable structure and the computational lattice constant of C₆₀. These were compared with known experimental structures and lattice constants of C₆₀. The results obtained showed that the most stable crystalline structure of C₆₀ is the face-centred cubic (fcc) structure, this is in complete agreement with experiment. However, the computed lattice constant of the stable structure is 13.87 Å. This value differs from the experimental value of 14.17Å by 0.3Å.

Keywords: Fullerenes, Density Functional Theory (DFT), Atomic Structure, Lattice Constant, Total Energy