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本文提出了几个模拟Li(100)—H吸附体系的原子簇模型,取极小原子基组,用ab initio方法计算了各种体系的吸附和表面扩散势能面,吸附能随原子在表面上的位置及到表面的垂直距离而改变。由势能面得到
In this paper, we propose several atomic cluster models that simulate the Li (100) -H adsorption system. We use the ab initio method to calculate the adsorption and surface diffusion potential energy surfaces for various systems. The adsorption energies vary with the atom on the surface The location and the vertical distance to the surface. Get from the potential energy surface