Vibrational Spectrum of Magnesium Monochalcogenide Nanoparticles.

In this work, the vibrational spectra of magnesium monochalcogenide nanoparticles were examined numerically. The calculations were performed with Density Functional Theory and the examined magnesium monochalcogenide nanoparticles were formed from an initial cubic-like unit with type Mg4Y4, where Y=S,Se,Te, after elongating this unit along one, two, and three vertical directions. Therefore, beyond the initial building block, different groups of magnesium monochalcogenide nanoparticles were examined in the form MgxYx, where x=8,16,24.

Thermal Relaxation in Janus Transition Metal Dichalcogenide Bilayers.

In this work, we employ molecular dynamics simulations with semi-empirical interatomic potentials to explore heat dissipation in Janus transition metal dichalcogenides (JTMDs). The middle atomic layer is composed of either molybdenum (Mo) or tungsten (W) atoms, and the top and bottom atomic layers consist of sulfur (S) and selenium (Se) atoms, respectively. Various nanomaterials have been investigated, including both pristine JTMDs and nanostructures incorporating inner triangular regions with a composition distinct from the outer bulk material.

Optical Properties of ScY (Y = N, P As) Nanoparticles.

In this work, using Density Functional Theory (DFT) and Time Dependent DFT, the absorption spectrum, the optical gap, and the binding energy of scandium pnictogen family nanoparticles (NPs) are examined. The calculated structures are created from an initial cubic-like building block of the form ScY, where Y = N, P, As after elongation along one and two perpendicular directions. The existence of stable structures over a wide range of morphologies was one of the main findings of this research, and this led to the study of several exotic NPs.