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|Title:||Adsorption geometry of potassium on a Si(100) 2×1 surface||Authors:||Ong, C.K.||Issue Date:||1990||Citation:||Ong, C.K. (1990). Adsorption geometry of potassium on a Si(100) 2×1 surface. Journal of Physics: Condensed Matter 2 (32) : 6731-6734. ScholarBank@NUS Repository. https://doi.org/10.1088/0953-8984/2/32/003||Abstract:||A 63-atom cluster is employed, in a self-consistent semi-empirical molecular orbital total energy algorithm, to calculate the binding energies of potassium atoms adsorbed on a Si(100) (2*1) reconstructed surface at various possible adsorption sites, namely, sites H, B and C. The authors results strongly suggest that the B site is the most stable one. The results of a half-monolayer coverage calculation show that the double-layered structure of potassium atoms is feasible and in accordance with recent experimental observations. However, the bond length between Si and K, dSi -K, is found to be around 15% lower than the experimental determination. From the Mulliken population analysis, the amount of charge transferred from Si to K atoms varies from 0.01 to 0.32 of the electronic charge at various adsorption sites.||Source Title:||Journal of Physics: Condensed Matter||URI:||http://scholarbank.nus.edu.sg/handle/10635/95733||ISSN:||09538984||DOI:||10.1088/0953-8984/2/32/003|
|Appears in Collections:||Staff Publications|
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