SURFACE ATOMIC STRUCTURES, SURFACE ENERGIES, AND EQUILIBRIUM CRYSTAL SHAPE OF MOLYBDENUM

Using first-principles calculations, eve calculated the atomic structu res and surface energies of molybdenum surfaces in the (100), (110), ( 111), and (211) orientations. The equilibrium crystal shape of molybde num is then found using the Wulff construction. We find that all four orientations appear on the Wulff plot and hence they are stable.