Study of the Electronic and Electrical Properties of the C60F18 Polar Molecule on Au(111) Surface
- 作者: Sukhanov L.P.1,2, Chumakov R.G.1, Goryachevskiy A.V.1,2, Lebedev A.M.1, Menshikov K.A.1, Svechnikov N.Y.1, Stankevich V.G.1
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隶属关系:
- National Research Centre “Kurchatov Institute”
- Moscow Institute of Physics and Technology
- 期: 卷 12, 编号 4 (2018)
- 页面: 761-768
- 栏目: Article
- URL: https://journals.rcsi.science/1027-4510/article/view/195809
- DOI: https://doi.org/10.1134/S1027451018040365
- ID: 195809
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详细
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.
作者简介
L. Sukhanov
National Research Centre “Kurchatov Institute”; Moscow Institute of Physics and Technology
编辑信件的主要联系方式.
Email: sukhanov1955@mail.ru
俄罗斯联邦, Moscow, 123182; Dolgoprudny, Moscow oblast, 141700
R. Chumakov
National Research Centre “Kurchatov Institute”
Email: sukhanov1955@mail.ru
俄罗斯联邦, Moscow, 123182
A. Goryachevskiy
National Research Centre “Kurchatov Institute”; Moscow Institute of Physics and Technology
Email: sukhanov1955@mail.ru
俄罗斯联邦, Moscow, 123182; Dolgoprudny, Moscow oblast, 141700
A. Lebedev
National Research Centre “Kurchatov Institute”
Email: sukhanov1955@mail.ru
俄罗斯联邦, Moscow, 123182
K. Menshikov
National Research Centre “Kurchatov Institute”
Email: sukhanov1955@mail.ru
俄罗斯联邦, Moscow, 123182
N. Svechnikov
National Research Centre “Kurchatov Institute”
Email: sukhanov1955@mail.ru
俄罗斯联邦, Moscow, 123182
V. Stankevich
National Research Centre “Kurchatov Institute”
Email: sukhanov1955@mail.ru
俄罗斯联邦, Moscow, 123182
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