Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters
Somnath Bhowmick (The Cyprus Institute)
Anne Maisser (The Cyprus Institute)
Yury V. Suleimanov (The Cyprus Institute)
Andreas Schmidt-Ott (TU Delft - ChemE/Materials for Energy Conversion and Storage, The Cyprus Institute)
George Biskos (The Cyprus Institute, TU Delft - Atmospheric Remote Sensing)
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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.