金属-金属表面相互作用性质的新探讨

Metal to metal bonding on bimetallic surfaces is still a rather controversial subject. The charge polarization in the interstitial region between the adsorbate and substrate (covalent or ionic bonding) is the center of many discussions. By using first-principles pseudopotential method and the density functional theory, the effect of an external electric field on the work function changes of Pd, Pt, Ag, Au etc adsorped on W(001) and Al(001) surfaces has been studied, in order to have a better understanding of the interaction properties of metal-to-metal bonding. We found that the work functions for all the systems changed linearly with the strength of external electric field. By comparison of the slopes of the work function change versus electric field, the subtle difference between the bonding strengths of different systems can be characterized, e.g., the results show that the binding of Au-W(001) was slightly stronger than that of Ag-W(001). In addition, we have also calculated the electronic and geometric properties of many intermetallics, including LiAl, CuSn, Li2CuSn etc.

对一些典型的金属/金属表面相互作用体系的性质，特别是这些性质对外加电场的响应进行谝辉淼睦砺奂扑恪７治霰砻娴缱犹⒈砻娌愕绾勺埔约岸浠人娴绯∏慷缺浠墓叵担芙岢霰浠媛杉盎撇⑻岢隼砺劢馐停园镏斫饨鹗?金属表面相互作用的性质。同时也期望建立一个表征该相互作用性质的新方法。