Ag／CuO复合材料界面稳定性的第一性原理计算

通过对银氧化铜复合材料界面第一性原理计算与界面高分辨透射电镜的分析,研究银氧化铜复合材料界面的稳定性。通过对低指数面的银与氧化铜界面的总态密度和界面结合能计算,考察银氧化铜反应合成后最稳定的结合界面,通过高分辨透射电镜分析并对计算结果进行验证。结果表明:银的(110)面与氧化铜的(100)面的结合能最大,容易形成稳定的结合界面,从界面态密度和电子云分布进一步证实此结果;通过高分辨透射电镜分析发现反应合成后银的(101)与氧化铜的(002)面属于稳定结合面,而(101)与(110)面,(002)与(100)面分别属于同一个晶面簇,其界面结合稳定性相近,这说明第一性原理模拟计算结果与实验结果能够很好地吻合。

First principle calculation of stabilities of Ag/CuO composites interfaces and

The stability of interfaces was investigated by first-principles calculations calculated of interfaces and high resolution electron microscopy analyses of interfaces.The cohesive energy of interfaces was calculated about lower index faces of silver and copper oxide.The results show that the density of states and cohesive energy of Ag(110) and CuO(100) interfaces are the highest ones.The result of high resolution electron microscopy also shows a stable interface of Ag(101) and CuO(002).The stabilities of interfaces of Ag(110) CuO(100) and Ag(101) CuO(002) are approximate, becausethe indices of crystallographic planes of(101) and(110),(002) and(100) below to(110) and(100) clusters of crystallographic planes, respectively.So, the results of first-principle calculation can be better suitable with those of experiments.