【摘要】 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｛１１０｝ 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；而 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．更多还原

【Abstract】 Using first principles total energy calculations, the surface energies of Mo and W before and after adsorbing Rh thin films in \ and \ 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 transformation, Rh/W(111) may facet to {110}. PACC: 6835; 6855; 7115更多还原