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本文用H_2OSi_(10)H_(12)分子簇模拟H_2O在Si(100)面上的化学吸附,应用ASED-MO方法,计算了总能量面上200个以上点的分子簇总能量.从总能量最小原则得到,H_2O在Si(100)面上是解离吸附(H_(ad)+ OH_(ad)),解离吸附比分子态吸附总能量低5.61eV.解离吸附态的态密度计算结果与 UPS实验也符合得相当好.
In this paper, H 2 OSi 10 H 12 clusters were used to simulate the chemisorption of H 2 O on Si (100) surface, and the total energy of 200 cluster points on the total energy surface was calculated using the ASED-MO method. According to the minimum principle, H 2 O is dissociative adsorption (H_ (ad) + OH_ (ad)) on Si (100) surface and the dissociative adsorption energy is 5.61eV lower than the total energy of molecular adsorption And the UPS experiment is also in line with quite good.