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应用离散变分Xα方法,对CO分子在Ag(100)表面的吸附过程进行了理论研究,计算了CO分子以垂直方式在三种不同吸附位置吸附时CO分子和Ag(100)表面原子间的键级和电荷分布。结果表明:在吸附过程中,CO分子以顶位吸附为优, 有效吸附距离为170±3 pm,在吸附过程中CO分子只与最近邻的一个表面银原子有相互作用,而其它表面原子及体相原子的电子结构没有变化。Mulliken集居数及局域态密度分析表明,吸附过程中银原子与CO之间的相互作用是表面Ag原子的杂化轨道电子进入CO中空的反键轨道(M→C)和CO上面(主要是C上)未成键电子进入到表面Ag原子空的杂化轨道(C→M) 的共同结果。
The adsorption of CO molecules on the surface of Ag (100) has been studied theoretically by means of the discrete variation Xα method. The interactions between the CO molecules and the Ag (100) surface atoms have been calculated when the CO molecules are vertically adsorbed at three different adsorption sites Key-level and charge distribution. The results showed that the adsorption of CO on the top site was excellent and the effective adsorption distance was 170 ± 3 pm. During the adsorption process, the CO molecule only interacted with one nearest surface silver atom while the other surface atoms and The electronic structure of bulk atoms has not changed. The Mulliken population number and local density of states analysis show that the interaction between the silver atom and CO in the adsorption process is that the hybrid orbital electrons of the surface Ag atoms enter the CO antibonding orbital (M → C) and CO (mainly C on) the unbonded electrons into the surface of the Ag atom empty hybrid orbital (C → M) of the common result.