H原子在Ru(111)台阶面上的吸附位和吸附态

Adsorption Sites And Adsorption States for Hydrogen Atom on Ru(111) Stepped Surface

利用原子和表面簇合物相互作用的五参数 Morse势方法 (简称 5 -MP)研究了 H-Ru( 1 1 2 1 )台阶面吸附体系 ,并利用推广的 LEPS方法研究了 2 H-Ru( 1 1 2 1 )体系 ,探讨了表面吸附态之间的相互作用 .研究结果表明 ,H原子在开放的 Ru( 1 1 2 1 )台阶面表面上的晶胞存在 4种不等价的表面三重吸附态 .还存在两类与表面有直接扩散通道的内层吸附态 .理论分析表明 ,TDS实验出现的 α态是与内层吸附态有强相互作用的强排斥表面吸附态 ,β态为弱排斥表面吸附态 ,而 γ态为与内层吸附态无相互作用的表面吸附态 .实验上将 α态归属为四重吸附态的推测没有获得理论结果的支持 .

Using the five-parameters Morse potential theory about the interaction between an atom and the surface cluster(shortened form 5-MP),the H-Ru(1121) stepped surface adsorption system was studied. At the same time , the 2H-Ru(1121) system and the interaction between the surface adsorption states were researched by means of the extended LEPS potential theory. The theoretical data indicate that there are four kinds of different surface adsorption states that are 3-fold adsorption states. In the meantime, there are two kinds of inner adsorption states, which have direct diffused channels. The theoritical analysis proclaims that α state is the strong repulsion adsorption state which interacts deeply with the inner adsorption states, β state is the weak repulsion adsorption states and γ state is the surface adsorption states which doesn′t interplay with the inner adsorption states. The presumption that the α state has assigned to the 4-fold adsorption state by Fan et al. according to their experimental result doesn′t obtain the support of our theoretical data.