Chemical Reactivity Perspective into the Group 2B Metals Halides

Abstract

Chemical reactivity descriptors within the conceptual density functional theory can be used to understand the nature of the interactions between two monomers of the Group 2B metal halides. This information might be valuable in the development of adequate force law parameters for simulations in the liquid state. In this study, MX2 monomers and dimers, where M = Zn, Cd, Hg and X = F, Cl, Br, I, were investigated in terms of chemical reactivity descriptors. Relativistic effects were taken into account using the effective core potential (ECP) approach. Correlations were produced between global and local reactivity descriptors and dimerization energies. Results presented in this work represent the first systematic investigation of Group 2B metal halides in the literature from a combined point of view of both relativistic effects and chemical reactivity descriptors. Steric effects were found to be responsible for the deviation from the chemical reactivity principles. They were introduced into the chemical reactivity descriptors such as local softness.

Isomorphic Substitutions in Clay Materials and Adsorption of Metal Ions onto External Surfaces: A DFT Investigation

“…All calculations were conducted using the DMOL3 module of Materials Studio software packages (version 7.0) installed in the National Supercomputing Center in Shenzhen. , The BP exchange-correlation functional, , as testified to be accurate especially for systems containing heavy atoms such as Fe 2+ , Ni 2+ , Mn 2+ , Cu 2+ , Co 2+ , Zn 2+ , and Ga 3+ presently investigated, , was employed in combination with the double numerical plus polarization (DNP) basis set. Owing to the significance of relativistic effects, , the inner electrons for elements with atomic numbers beyond 20 were represented by effective core potentials (ECP). Structural optimizations were completed when the self-consistent density, total energy, atomic force, and atomic displacement fall below 10 –6 Ha, 10 –5 Ha, 0.002 Ha/Å, and 0.005 Å, respectively.…”