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Gas Adsorption on Magnetic Surfaces-Shin-Liang Chin

This talk aims to give a brief introduction to the CASTEP software on how to use it and what it can do. I will also present some of my recent calculations on C and CO adsorption on the Co (110) surface using CASTEP. Structurally, both the C and CO cause the first two surface layers to expand whereas the second and third layers contract. When CO adsorbs on the 3-fold-hollow site, the CO adsorbate tilts at an angle of about 18o to minimize the energy. Both the C and CO adsorbate clearly suppress the surface magnetic moment. At 0.5 ML coverage, the C adatom suppresses up to 47% of the magnetic moment in the surface layer compared to a clean Co (110), whereas the CO adsorbate only suppresses up to 16%. For the 1.0 ML coverage case, both the C and CO adsorbates suppress almost equivalently well at 68% and 63% respectively. Comparing the density of states (DOS) before and after the adsorption reveals that the suppression of the magnetic moment is mainly due to the reduction in the spin asymmetry of the 3d-states of the Co (110) surface atoms. Finally, a correlation between the amount of charge transfer and the degree of suppression of the surface magnetic moment was also observed.
When Jan 19, 2012
from 03:00 PM to 04:30 PM
Where Mott Seminar Room
Contact Name
Contact Phone 01223 764822
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