Oct 27, 2025
Atomistic Wulff constructions for Au nanoparticles using surface energies published in Refs. [15] and [17]. Atoms that have coordination numbers less than nine are colored in gray. Left: in vacuum or inert environment (28 nm in diameter, 539500 atoms, 2980 of which are step-edge atoms; (111) faces occupy 62% of the total area). Center: In low-pressure CO gas (27 nm in diameter, 533600 atoms, 7610 of which are step-edge atoms; (321) faces occupy 61% of the total area). Right: With adsorbed SCH 3 radicals (29 nm in diameter, 502900 atoms, 10600 of which are step- edge atoms; (211) faces occupy almost 100% of the total area). (Nanoparticle shapes by using Wulff constructions and first-principles calculations)