Mechanical and electronic properties of C₆₀ under structure distortion studied with density functional theory

B3PW91/6-31G density functional method was employed to investigate the elastic, strength and electronic properties of C₆₀(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 C₆₀ was destroyed, the necessary energies were obtained, which quantitatively illuminated the stability of C₆₀ 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.