过渡金属表面的成键特性及与几何结构的关联

提出了按第一与第二近邻微环境分类表面原子的方法,根据表面原子与体相原子近邻微环境的差异提出了表面原子轨道成键强度的概念,编写了相应的计算程序.这样,金属表面的化学吸附与催化性能可直观地与表面原子的几何特性相联系.这一方法也有助于建立过渡金属表面与原子簇的化学活性的关联.

The Bonding Character on the Surfaces of Transition Metal and Its Relation with Geometric Structure

It is known that the behaviours of metal surface in chemisorption and catalytic Processes depend largely upon the electronic structure of the surface which in turn depends upon the geometric character of the active sites and the nature of the constituent atoms,In this study, we have Proposed a method to classify surface atoms on single crystal Plane, based on first and second-neighbour microenvironments. The degree of coordination unsaturation of surface atomic as well as the bonding strength of surface atomic orbitals have also been considered accor-ding to the difference in micro environment from those of the bulk. A corresponding Program for computing the above mentioned geometric character and electronic structure of surface atoms is written. With this scheme, the behaviours of metal surface as well as cluster in chemisorption and catalysis can be correlated to their electronic structures and the geometric characters of the active sites.