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 (1 1 0) 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 …