Search for adsorption geometry of precursor on surface using genetic algorithm: MoO2Cl2 on SiO2 surface

• Published in: Hanʼguk Seramik Hakhoe chi 2020, 57(6), 391, pp.669-675
• Main Authors: Kim, Jason, Jo, Jun-Young, Choi, In-Gyu, Kim, Yeong-Cheol
• Format: Article
• Language: English
• Subjects: Ceramics; Chemistry and Materials Science; Composites; Glass; Materials Science; Natural Materials; Original Article; 재료공학
• ISSN: 1229-7801; 2234-0491; 2334-0491
• DOI: 10.1007/s43207-020-00079-0

We searched for appropriate adsorption geometries of a MoO 2 Cl 2 precursor on a -H terminated β-SiO 2 surface using genetic algorithm (GA). The adsorption geometries were configured by translating and rotating the precursor located near the surface. Six parameters decided the translation and rotation of the precursor along and around X , Y , and Z axes, and the six parameters were optimized by using the GA to search for energetically favorable adsorption geometries. For accurate and fast convergence of the GA, a dataset of adsorption geometry and the adsorption energy pairs was collected by grid search. Using this dataset, the hyper-parameters for the GA were optimized to search for the energetically favorable adsorption geometries. The GA found more energetically favorable adsorption geometries than the grid search with less computation time. The GA would be applicable to finding appropriate adsorption geometries of other types of precursors and surfaces.