【摘要】 本文讨论了体心立方的(100)表面的格林函数在能量零点(能带中心)的渐近行为。并计算了(100)纯净表面吸附单个原子的化学吸附能。还用格林函数方法计算讨论了晶体表面杂质对化学吸附能的影响。更多还原

【Abstract】 The chemisorption energies of a SingLe adatom on the(100) Surface of a bcc metal and a simple cubic(sc) engstal containing a impurity are investi-gated by using Grecn＇s function method and tight—binding approximation. The chemisorption energies are presented as functions of Fermi enemy EF. the adatom parameter Ea, the interaction parameter Y and the impurity Para—.metev △_ε(for a contaminated sc crgstal). The effect of adatom parameter and impurity parameter on the chemisorption properties is discussed.更多还原