Structural prediction of B$_{18}$Y$_{2}$ cluster: A Machine-Learning-Assisted Basin-Hopping Study
The structural and optical properties of the doubly yttrium-doped boron cluster B$_{18}$Y$_2$ have been systematically investigated using density functional theory calculations. The lowest-energy structure was identified through extensive basin-hopping searches accelerated by a pre-trained MACE machine-learning potenti...