Changes in work function from stacking faults in fcc metals

摘要

Using first-principles calculations, effects of intrinsic stacking faults on the work function (WF) and surface energy of the (110) surface of fcc metals were investigated. A simple rule was summarized based on the calculated results. It was found that the WF of the metals of IA, IIA, IIIA, IIIB, IVB and VIIB groups decreased due to the intrinsic stacking faults, whereas Fe of IVB group was an exception; the WF of the metals of IVA, IB and VIII groups increased whereas Fe and Pt were two exceptions. However, for the concerned 28 metals, the corresponding surface energy of (110) decreased except Mn, Fe, Tc, Ru, Hf, Re and Os. The mechanism for such changes is further discussed.