Abstract
We have performed first-principles calculations to study the surface metal–metal bonding and energetics that control desorption on metal and alloy surfaces. The adsorbed and desorbed states of Fe, Cr, and Mo adatoms on the Fe(110) surface were examined. Their formation and extraction were investigated both as neutral particles and as metal complexes. In addition, the roles which alloying elements play on adatom-surface binding is also a critical question that needs to be addressed. The alloying effect was found to relate to the nature of charge transfer between alloying elements and host metals.
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