The support plays an important role for supported metal catalysts by positioning itself as a
macromolecular ligand, which conditions the nature of the active site and contributes …

The development of functional materials with uniquely advanced properties lies at the core
of nanoscience and nanotechnology. From the myriad possible combinations of organic …

Entropy during the dynamic structural evolution of catalysts has a non-trivial influence on
chemical reactions. Confinement significantly affects the catalyst dynamics and thus impacts …

Metal-matrix composites (MMCs) attracts have gained significant attention in recent years
and are extensively utilized in aerospace field due to their exceptional properties. Molecular …

In this study, three important morphologies of Co-Ni bimetallic nanoclusters were studied by
classical molecular dynamics simulation, including core-shell, Janus, and alloyed …

It is expected that the ternary nanoalloy properties would be significantly different from those
of the constituent elements as well as their binary alloys. In particular, the effect of systematic …

In recent years, diamond nanothreads (DNTs) have attracted a wide attention of many
experimental and theoretical studies. DNTs are composed of carbon polygons such as 5-, 6 …

We have simulated the heating and cooling processes of Ag–Au alloy nanoclusters of 256
atoms with the different mole fractions supported on single walled carbon nanotube with the …

We have studied the melting process for crown-jewel structured Ir55, Ir54Au, Ir43Au12,
Ir25Au30, Ir13Au42, and Au55 nanoclusters in the icosahedral, Ir55, Ir54Au, Ir43Au12 …

In this work, the possible formation of Au@ Pt, Au@ Cu, Au@ Rh, and Au@ Ir clusters during
the vapor condensation–coalescence process has been investigated by inserting …