Rh超薄膜在Mo(111)及W(111)上引起{110}小面再构的可能性

用第一性原理总能计算方法，计算了Mo和W表面吸附金属Rh薄膜前后111],110]方向的表面能.计算结果表明，清洁Mo和W的（111）面不会发生{111}小面再构，与实验观察一致，当Rh的覆盖厚度达到一物理单层后，Rh/Mo（111）仍不会形成{110}小面；面Rh/W（111）满足小面再构到{110}的热力学条件，在一定条件下可能形成{110}小面. 关键词：

POSSIBILITY OF FACETING TRANSFORMATION OF Mo AND W FROM (111) TO {110} INDUCED BY ULTRATHIN FILM Rh

Using first principles total energy calculations,the surface energies of Mo and W before and af-ter adsorbing Rh thin films in 111] and 110] orientations are calculated.The calculation results indicate that clean (111) surfaces of both Mo and W cannot transform to {110} facets,in agreement with experimental observations.When the coverage of Rh arrives at one physical monolayer,Rh/Mo(111) still cannot facet to {110},while under a favorable energy condition for the transforma-tion,Rh/W(111) may facet to {110}.