Structural and Electronic Properties of Nano-brass: Cu x Zn y ( x + y = 11 − 13) Clusters

摘要: Cu–Zn brasses are one kind of the typical Hume-Rothery alloys, which phase stability mechanisms decided by electronic effects. clusters can be considered as a sort alloys with particle size at nanometer scale. The structures small-sized have been well established up to 10 atoms, but structural evolution behavior larger is still not well-known. In this work, geometric CuxZny in range (x + y = 11 − 13) investigated using method combining genetic algorithm density functional theory. A series relevant obtained, and diagrams plotted depending on relative energy. It was found that even number valence electrons (n*) exhibit high stability. When n* = 12 14, adopt prolate motifs, similar O2 F2 molecules, respectively, based super bond model. n* = 18 20, keep spherical cage satisfy magic numbers Jellium model could viewed stable superatoms.