Pt在DBA表面的化学吸附能和电荷转移

采用格林函数方法和Anderson-Newns(AN)模型研究原子Pt在无序二元合金(DBA)表面的化学吸附能和电荷转移,其中普遍的去耦合方法被采用以消除Pt的不同d电子之间通过与DBA表面相互作用而产生的耦合效应.结果表明:Pt对DBA表面偏析有很大的抑制作用 ;化学吸附系统Pt/NixCu1-x随Ni的体内原子分数的增加而趋于稳定 .化学吸附促进了吸附离子Pt与合金衬底间的电荷转移浓度.

The chemisorption energy and charge transfer of atomic Pt on the surface of disordered binary alloy(DBA) were studied with Green function method and Anderson-Newns model. To get rid of the influence of the coupling effect of different d-orbital electrons of atomic Pt due to the interaction with the DBA surface, the generally accepted decouping method was used. The results showed that Pt can restrain the surface segregation to a great extent, and the chemsorbing system Pt/Ni_xCu_(1-x) will tend to stabilize with the increasing Ni bulk concentration. Chemisorption can restrain the Cu segregation and strengthen the charge transfer between the adatom and the DBA substrate.