NDLI: Role of dipole image forces in molecular adsorption

Content Provider	Springer Nature Link
Author	Gabovich, A.M. Gun’ko, V.M. Klymenko, V.E. Voitenko, A.I.
Copyright Year	2012
Abstract	Electrostatic image force energy W was calculated for a finite-size (extended) dipole located in vacuum near a plane surface of a condensed-matter substrate using the HF molecule over graphite as an example. The spatial dispersion of substrate static dielectric permittivity was taken into account, with the contributions of both free and bound charge carriers being considered in various realistic models. The dependences of W on the distance z between the dipole and the substrate were shown to be finite at all z’s, contrary to the classical point-dipole case. An existence of a crossover between the preferable normal and planar orientations of extended dipole with respect to the surface was found. The applicability of point-dipole approximation for the calculation of W(z) was discussed. Numerical quantum chemical calculations were carried out for the HF molecule near two graphite layers. The results obtained confirm the validity of non-local electrostatic approach beyond the region of Pauli repulsion (in the closest vicinity to the interface). On the other hand, at large distances z, the quantum chemical consideration becomes less reliable owing to the computational restrictions, whereas the electrostatics preserves its capabilities and demonstrates, in particular, the subtle orientation crossover.
Starting Page	1
Ending Page	11
Page Count	11
File Format	PDF
ISSN	14346028
Journal	The European Physical Journal B
Volume Number	85
Issue Number	8
e-ISSN	14346036
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-08-20
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Solid State and Materials Fluid- and Aerodynamics Statistical Physics, Dynamical Systems and Complexity Solid State Physics Physics Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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