Study of the Electronic and Electrical Properties of the C60F18 Polar Molecule on Au(111) Surface

摘要： For adequate description of the adsorption and self-assembly of C60F18 polar molecules on the surface Au(111), quantum-chemical studies of the electronic and electrical properties of a single molecule are performed. Using various procedures of density functional theory, the electric dipole moment of the molecule, distributions of the electrostatic potential, electric-field magnitude and electron density are calculated with controlled accuracy for the first time. An improved value of the electric dipole moment of the C60F18 molecule is obtained in a range from 10 to 11 D. The known approximation of a point dipole for electric-field strength is shown to be fulfilled within an accuracy of 30% even at distances twice greater than the size of the molecule. The structural fragments of the calculated lowest unoccupied and highest occupied molecular orbitals are assigned to their images, which were previously obtained using scanning tunneling microscopy and spectroscopy.