Abstract
The electron density, the electrostatic potential and the electric field of the MgO (100) surface, both regular and containing an oxygen vacancy (Fs center), are compared in order to understand the modifications induced in the surface-absorbate interaction by the presence of the defect, with particular attention to the metal-oxide case. The spin-density for a gold atom absorbing on the most characteristic sites of the regular and Fs-defected surface is also shown. It is found that in the defected surface the electron pair in the vacancy protrudes appreciably out of the surface, thus shifting the electrostatic potential to negative values (but producing a similar electric field) and being able to chemically interact with neighboring absorbed species. These results rationalize the rotational invariance and double frustration effects previously described for the metal/Fs-defected MgO (100) surface.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
