Modeling the Dynamics of Surfaces Upon Absorption of Atoms and Molecules

Thomas A. Baker and collaboration with co-advisor Efthimios Kaxiras

Surfaces are not perfect static systems. In the past, both experimental and theoretical groups have considered a surface to be static: molecules absorb on top of an unreconstructed surface. However, this picture will not suffice anymore with more and more examples of systems where surface atoms are released from the bulk and incorporated into the absorbed molecules. For example, the absorption of atomic oxygen on Au(111) produces a rough surface with oxygen incorporated in gold atoms that form islands on the surface.



Understanding how surface atoms are released, their dynamics, and how they interact with absorbed molecules is both fundamentally important to improve the understanding of the interaction between a surface and an absorbed species and practically important so that these systems (which often have unique chemical and physical properties) can be employed in useful applications. Density functional theory (DFT) is being used to first get an understanding of the interaction of absorbed molecules with the surface and their ability to create vacancies.

In the future, molecular dynamics and Monte Carlo will be used to better understand the dynamics of these systems at a larger length scale.

See also: Research