Insights into the pressure-dependent physical properties of cubic CaMF (M = As and Sb): First-principles calculations.

Here, first-principles calculations have been employed to make a comparative study on structural, mechanical, electronic, and optical properties of new CaMF (M = As and Sb) photovoltaic compounds under pressure. The findings disclose that these two systems possess a direct band gap, showcasing a large tunable range under pressure, effectively encompassing the visible light spectrum. Adjusting various levels of hydrostatic pressure has effectively tuned both the band alignment and the effective masses of electrons and holes.

Altering CO binding on gold cluster cations by Pd-doping.

The introduction of dopant atoms into metal nanoparticles is an effective way to control the interaction with adsorbate molecules and is important in many catalytic processes. In this work, experimental and theoretical evidence of the influence of Pd doping on the bonding between small cationic AuN+ clusters and CO is presented. The CO adsorption is studied by combining low-pressure collision cell reactivity and infrared multiple photon dissociation spectroscopy experiments with density functional theory calculations.