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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．
The surface energies in the [111] and [110] directions before and after the metal Rh films were adsorbed on Mo and W surfaces were calculated by the first-principle total energy calculation method. The calculated results show that the {110} facet reconstitution does not occur on the (111) plane of Mo and W, consistent with experimental observations. Rh / W (111) still does not form {110} facets when Rh coverage reaches a physical monolayer, while Rh / W (111) satisfies the thermodynamic conditions of facet reconstruction to {110} Conditions may form {110} facets.