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(Ih) in its ground electronic state (X 1Ag). 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. D5d, 2. D3d, 3. D2h, 4. C2h(1), 5. C2h(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 D5d and compression in that of D2h encountered potential energy surface cross-linkages, which might be considered as a single electron pump for further application in designs of single electron devices.