Adsorption of CO2 on sodium iodide (NaI) n (n≤ 10) clusters: A density functional theory investigation
Computational and Theoretical Chemistry 1145 (2018) 37–43Mohammad Taqi Jafari-Chermahini, Hossein Tavakol
Density functional theory (DFT) computations were carried out to investigate structural, energetic, and electronic properties of CO2 adsorbed on neutral sodium iodide clusters ((NaI)n, n = 1–10). For this purpose, the geometry of each cluster was optimized based on electrostatic guidelines to generate initial structures that interact with CO2 molecules. In this line, various structures of CO2-cluster complexes were investigated. Interaction energies, equilibrium distances, and charge transfer parameters of the complexes were evaluated. The quantum theory of atoms in molecules and natural bond orbitals method were applied to better understand the nature of interaction between CO2 molecule and these clusters. The results indicated that CO2 molecules have weak interactions with these clusters.