Machine-Learning Prediction of CO Adsorption in Thiolated, Ag-Alloyed Au Nanoclusters

We propose a machine-learning model, based on the random-forest method, to predict CO adsorption in thiolate protected nanoclusters. Two phases of feature selection and training, based initially on the Au-25 nanocluster, are utilized in our model. One advantage to a machine-learning approach is that correlations in defined features disentangle relationships among the various structural parameters. For example, in Au-25, we find that features based on the distribution of Ag atoms relative to the CO adsorption site are the most important in predicting adsorption energies. Our machine-learning model is easily extended to other Au-based nanoclusters, and we demonstrate predictions about CO adsorption on Ag-alloyed Au-36 and Au-133 nanoclusters.