Co_n(n=1～5)在Mo_2C(001)面上的吸附性能研究

The Adsorption Properties of Co_n(n=1～5) on the Mo_2C(001) Surface

采用密度泛函理论方法对Co_n(n=1～5)团簇在Mo_2C(001)表面上的吸附性能进行了理论研究,找到了稳定的吸附结构,计算了吸附能。计算得知,三维吸附模式不稳定;在n=1～4时,聚集吸附模式和分散吸附模式可以共存;当n=5时,聚集吸附模式更稳定。

The adsorption of Cot, （ n = 1 - 5 ） on the Mo2 C （001） surface has been studied theoretically by using density functional theory,the stable adsorption structures were found,the adsorption energy was calculated. It is found that the three -dimensional adsorption mode is not stable;when n = 1 -4, the aggregation adsorption mode and the dispersed adsorption mode can coexist; when n = 5,the aggregation adsorption mode is more stable.