Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters

Experimental evidence shows that hydroxylated metal ions are often produced during cluster synthesis by atmospheric pressure spark ablation. In this work, we predict the ground state equilibrium structures of AgOkHm± clusters (k and m = 1–4), which are readily produced when spark ablating Ag, using the coupled cluster with singles and doubles ...

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH₄, CO, CO₂, NO, NO₂, SO₂, as well as H₂O and Ag_n (n = 1-22) or Au_n (n = 1-20) atomic clusters. The optimized geometries of all the systems...

Lowest electronic states of neutral and ionic LiN

We have investigated the potential energy curves (PECs) of the LiN heteronuclear diatomic molecule, including its ionic species LiN⁺ and LiN⁻, using explicitly correlated multi-reference configuration interaction (MRCI-F12) calculations in conjunction with the correlation consistent quintuple-𝜁 basis set. The effect of core...

Effect of Al- And Ga-doping on the adsorption of H₂SiCl₂ onto the outer surface of boron nitride nanotube: A DFT study

There is a compelling reason to design cost-effective sensors to detect and measure harmful molecules such as dichlorosilane (H₂SiCl₂) in the air. In this work, density functional theory (DFT) has been used to study the nature of the intermolecular interactions between the H₂SiCl₂ gas molecule with...

Theoretical investigation of X₁₂O₁₂ (X = Be, Mg, and Ca) in sensing CH₂N₂: A DFT study

The feasibility of detecting diazomethane (CH₂N₂) in the gas phase by adsorption onto the exterior surface of inorganic-based X₁₂O₁₂ (where X can be Be, Mg, or Ca) nanocages is investigated here using DFT. All the structures, including those of the pristine CH₂N₂ and of the...

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotube (SiCNT) and germanium-doped SiCNT (SiCGeNT) are identified and...