Understanding the vapochromic response of mixed copper(i) iodide/silver(i) Iodide nanoparticles toward dimethyl sulfide

Abstract

We report on the vapochromic behavior of a series of homo- and heterometallic copper(i) iodide/silver(i) iodide nanoparticles when exposed to dimethyl sulfide (DMS) vapor.

Pyridine interaction with γ-CuI: synergy between molecular dynamics and molecular orbital approaches to molecule/surface interactions

“…26–32 Details of the interaction potential were largely described in our previous work. 23 Additionally, the effective atomic charges assigned to carbon, nitrogen, and hydrogen (which we derived from DFT calculations of APT charges for a Py molecule interacting with a CuI cluster, via the LANL2dz basis set) were +0.0129, −0.3166, and +0.0632, respectively. System walls were assigned the following Lennard-Jones potential parameters: A = 90.415 eV Å −9 and B = 0.39459 eV Å −3 for wall A ; A = 90.415 eV Å −9 and B = 3.9459 eV Å −3 for wall B .…”

“…Our recent computational study on the interaction of dimethyl sulfide (Me 2 S) vapor with γ-CuI demonstrated that this nucleophile was able not only to adsorb to the Ag( i )-doped CuI surface, but ultimately to embed itself into the solid. 23 Nevertheless, the relatively simple Lewis base Me 2 S is distinctly different from Py, which offers additional reactivity through its π-electrons, including possible acceptor behavior. Interestingly, in the case of Me 2 S, Ag( i ) doping was shown to open up the CuI lattice, making it more subject to nucleophile embedding.…”