Cu(100),(111),(110)表面晶格振动和力常数

LATTICE VIBRATIONS AND FORCE CONSTANTS OF Cu(100), (111), (110) SURFACES

采用嵌入原子方法得到了描述Cu基态相互作用性质的半经验函数;推导了表面面间力常数的计算公式,并计算了Cu(100),(111),(110)表面面间力常数,由此揭示了原子间相互作用在体内和在表面附近的区别,以及它们在不同表面结构中的差异。采用递推方法计算了相应的表面振动的投影态密度,与电子能量损失谱(EELS)所得到的实验结果符合得较好。

We had obtained the semiempirical functions for describing the interaction properties in the ground state of Cu by using the Embedded Atom Method (EAM). In this work, The formula of surface Yorce constants between planes are derived, the force constants between planes of Cu (100), (111) and (110) surfaces are then calculated, which show that the EAM can distinguish the difference of interatomic interactions in the bulk and near the surface, and distinguish the difference of interatomic interactions near different structural surfaces. The calculated force constants lead to good agreement between the projected state densities of surface vibrations calculated by Recursion Method and the experimental results of electron-energy-loss-spectroscopy.