Charge transfer and adhesion in Rh/MgO(001)

Castleton, C.W.M. ORCID: 0000-0001-6790-6569, Nokbin, S. and Hermansson, K., 2008. Charge transfer and adhesion in Rh/MgO(001). Journal of Physics: Conference Series, 100 (8). ISSN 1742-6588

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Abstract

Ab initio density functional calculations are reported for Rh adlayers on MgO(001) at coverages of 1, 1/2 and 1/8 monolayers. It is shown that charge is transferred from oxide surface to the Rh adatoms. The transfer ranges from 0.06 e to 0.27 e, depending upon adsorption site and coverage. In comparison, transfers of 0.08 e from adatom to surface and 0.32 e surface to adatom are found for monolayer coverages of Mg and O, respectively. With the Rh adatoms, significant charge polarization of both Rh and the surface are also seen, but it is never-the-less found that the adhesion energy is linearly related to the charge transfer, with the most stable adsorption site at any particular coverage being the one at which the charge transfer is a maximum.

Item Type:	Journal article
Publication Title:	Journal of Physics: Conference Series
Creators:	Castleton, C.W.M., Nokbin, S. and Hermansson, K.
Date:	2008
Volume:	100
Number:	8
ISSN:	1742-6588
Identifiers:	Number Type 10.1088/1742-6596/100/8/082027 DOI
Divisions:	Schools > School of Science and Technology
Record created by:	EPrints Services
Date Added:	09 Oct 2015 10:54
Last Modified:	09 Jun 2017 13:44
URI:	https://irep.ntu.ac.uk/id/eprint/20007

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