First-Principle Study of Adsorption and Desorption of Chlorine on Cu(111) Surface. Does Chlorine or Copper Chloride Desorb?

Tatiana V. Pavlova, Boris V. Andryushechkin, Georgy M. Zhidomirov

First-principle density-functional calculations have been applied to study the interaction of molecular chlorine with the (111) plane of copper. Using transition-state search metho…