Topological Aspect of Adsorption Site Selectivity on Metal Surfaces

In this talk, the presenter will discuss which adsorption structure is preferred in the adsorption of atoms and molecules on metal surfaces based on the topology of the adsorption structures. The method of moments is used to analyze the electronic density of states of the surface. The third-order moment, which characterizes the skewness of the distribution of the electronic density of states, is related to the topology of the triangles at the adsorption interface. By further relating this to the change in energy of the system with the change in electron occupancy of the states, it is shown that it is possible to discuss the relationship between the type of metal and the topological features of the energetically stable adsorption structure.