BEC SEMINAR OF CTP PAS

Hereby we present a first known accurate analytical description of the 3D half-infinite conductive half-space (modelling the metal surface) response to the charged perturbations (modelling the molecules). The response is constructed out of the quasi-3D expansion of the 1D Kronig-Penney metal together with the Tamm's surface states and a multipole molecule. The model proven its correspondence to the reality by two significantly accurate points. Firstly, it does agree with the DFT results for CO adsorption on a relatively large slab of Pt(111). The image of the molecule inside the metal depicts the change of the hybridization and shows that it can be treated as an impurity itself. The location of the image corresponds well to the analytical theory and equals the spacing between the initial CO molecule and the first metallic layer. Secondly, the model is perfectly scaled by the comparison to the CO-CO interacting on the Pt(111) surface potential from the literature. Finally, the model allows to find the solution at ~1000 times reduced computational costs.

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BEC SEMINAR OF CTP PAS

The seminar will take place on Friday 2024-12-13 at 12:15 CET

in the seminar room D, Al. Lotników 32/46, 02-668 Warszawa
and
under the following link:
https://us06web.zoom.us/j/87057373249?pwd=MNnyk4rUf9cOVZoxeqIaKkhwYk5STm.1

when:

Tomasz Bednarek
Institute of Physical Chemistry, Polish Academy of Sciences

will give a lecture on:

Improving the precision of quantum chemical calculations
by novel embedding scheme including Friedel oscillations

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