Abstract:
Results of numeric simulation of the influence of the electric field $E$ = 0–1 V/$\mathring{\mathrm{A}}$ on the electronic structure of the neutral fullerene C$_{60}$ taking into account orientational deformation of its carbon cage at arbitrary orientations in the electric field including low symmetry orientations are presented. Splitting of the frontier $t_{1u}$- and $h_u$-levels of the molecule due to the quadratic Stark effect has been investigated. Dependencies of the effective electron work function and the energy gap between the lowest unoccupied and highest occupied molecular orbitals on the strengths of the electric field have been determined.