Mechanical and electronic properties of C 60 under structure distortion studied with density functional theory

Abstract

B3PW91/6-31G density functional method was employed to investigate the elastic, strength and electronic properties of C 60( I h) in its ground electronic state (X 1A g). Most of the properties were examined for larger structure distortions. The over-all elastic constant were derived from the near-equilibrium potential energy curves (PECs) in five independent directions [according to symmetries by 1. D 5d, 2. D 3d, 3. D 2h, 4. C 2h(1), 5. C 2h(2)]. By extension of the distortions as large as the structure of C 60 was destroyed, the necessary energies were obtained, which quantitatively illuminated the stability of C 60 theoretically. Analytical polynomial fit of the full PECs reproduced the energy data accurately. Time-dependent B3PW91/6-31G analysis showed significant electronic spectra changes associated with the structure distortions. Elongation in the direction of D 5d and compression in that of D 2h encountered potential energy surface cross-linkages, which might be considered as a single electron pump for further application in designs of single electron devices.