Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters

J Phys Chem A. 2022 Sep 22;126(37):6376-6386. doi: 10.1021/acs.jpca.2c02809. Epub 2022 Sep 13.

Abstract

Silver oxide cluster cations (AgnOm+) can readily be produced by a number of methods including atmospheric-pressure spark ablation of pure silver electrodes when trace amounts of oxygen are present in the carrier gas. Here we determine the equilibrium geometries of AgnOm+ clusters (n = 1-4; m = 1-5) using accurate coupled cluster with singles and doubles (CCSD) method, while the stabilization energies are calculated with additional perturbative triples correction (CCSD(T)). Although a number of stable states have been identified, our results show that the AgnOm+ clusters with m = 1 are more stable than those with m ≥ 2 due to the absence of the terminally attached O2 molecule, corroborating recent observations by mass spectrometry. Using the computed structures, we calculate the electrical mobilities of the AgnOm+ clusters and label the values on a respective experimentally determined spectrum in an attempt to better interpret the occurrence of the peaks and troughs in the measurements.