SURFACE ELECTRONIC STATESTHE CO-NDO METHOD IN REGULAR CHEMISORPTION STUDIES. APPLICATION TO ATOMIC HYDROGEN ON GRAPHITEReport as inadecuate




SURFACE ELECTRONIC STATESTHE CO-NDO METHOD IN REGULAR CHEMISORPTION STUDIES. APPLICATION TO ATOMIC HYDROGEN ON GRAPHITE - Download this document for free, or read online. Document in PDF available to download.



Abstract : The crystalline orbital method in the approximate version of CNDO-2 is illustrated and the problem of truncation in the sums over direct lattice is discussed. Expressions for population analysis and projected densities of states are given. As an example of the applicability of the method to regular chemisorption problems, different crystal phases that could be formed by chemisorption of atomic hydrogen on a graphite monolayer are examined, by taking into account the substrate relaxation. Band structures and density of states spectra are furnished for all of them and an electron density map is given for the most favoured, which corresponds to a hydrogen-carbon atomic ratio 1-1.





Author: F. Ricca

Source: https://hal.archives-ouvertes.fr/



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