fig2

Figure 2. Enumeration of unique CO Adsorption Configurations. A three-step method for defining unique CO adsorption configurations on Cu surfaces. Initially, Step 1 identifies 68 distinct adsorption sites using graph theory to capture surface atom arrangements. Step 2 demonstrates the systematic filling of CO on these sites while adhering to spatial constraints, yielding approximately 44 million preliminary configurations. Step 3 applies symmetry operations to distill these down to around 7 million unique configurations, streamlining the dataset for further computational exploration.