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Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters
Somnath Bhowmick1, Anne Maisser1, Yury V Suleimanov2
1Climate & Atmosphere Research Centre, The Cyprus Institute, 20 Konstantinou Kavafi Street, Nicosia 2121, Cyprus.
Silver oxide cluster cations (AgO+) were studied to determine their stable structures. Clusters with a single oxygen atom (m=1) are more stable than those with multiple oxygen atoms (m≥2).
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Silver oxide cluster cations (AgO+) are produced via spark ablation.
- Understanding their structure is crucial for various applications.
Purpose of the Study:
- To determine the equilibrium geometries and stabilization energies of AgO+ clusters (n=1-4, m=1-5).
- To investigate the stability of clusters with varying oxygen content.
- To calculate electrical mobilities for interpreting experimental data.
Main Methods:
- Coupled cluster with singles and doubles (CCSD) method for geometries.
- CCSD with perturbative triples correction (CCSD(T)) for stabilization energies.
- Calculation of electrical mobilities based on computed structures.
Main Results:
- Identified several stable AgO+ cluster geometries.
- Found that clusters with m=1 (single oxygen) are more stable than those with m≥2.
- Calculated electrical mobilities to aid in the interpretation of mass spectrometry data.
Conclusions:
- The stability of AgO+ clusters is influenced by oxygen content, with m=1 being the most stable configuration.
- Computational results support experimental observations regarding cluster stability.
- Calculated mobilities provide a tool for analyzing experimental spectra of silver oxide clusters.
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