Oxidative etching of S-vacancy defective MoS monolayer upon reaction with O.

The reactions of O2 with S vacancy sites within a MoS2 monolayer were investigated using density functional theory calculations. We considered the following defects: single S vacancy, double S vacancy, two adjacent S vacancies and two S vacancies separated by a sulphur atom. We found that the surface distribution of S vacancy sites plays a key role in determining the surface reactivity towards O2.

Coalescence of Nanoclusters Analyzed by Well-Tempered Metadynamics. Comparison with Straightforward Molecular Dynamics.

The coalescence process of two nanoparticles to yield a core-shell structure is analyzed by a well-tempered metadynamics procedure. This methodology has been shown to be useful in understanding the present phenomenon in terms of two collective variables: the distance between the center of mass of the coalescing particles and the gyration radius of the resulting core element. The free-energy contour plots clearly show that the coalescence process involves the deformation of the core material, which is manifested in the residence of the system in regions with a larger gyration radius.