Abstract
Chemisorption of one monolayer Co atoms on a H-passivated Si(1 0 0) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. Energies of adsorption systems, the layer projected density of states and charge distributions are calculated. The most stable position is at fourfold hollow for the adsorbed Co atoms, and Co might sit below the H layer. Therefore, a Co–H mixed layer exists at the Co/H-passivated Si(1 0 0) surface. The adsorbed Co atoms cannot sit below the Si surface. The passivated layer of H atoms hinders the intermixing of Co atoms with Si at the interface effectively.
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