Electronic properties and electrical mobilities of cationic silver hydride clusters
Abstract
molecular dynamics simulations show that all low-energy isomers remain structurally rigid at room temperature, whereas bonding analyses (frontier molecular orbitals, natural bond orbital, molecular electrostatic potential, quantum theory of atoms in molecules, non-covalent interaction) indicate strong ionic Ag-H interactions, weak non-covalent Ag-Ag interactions, and significant donor-acceptor stabilization in larger clusters. Electrical mobilities of these clusters, computed by the trajectory method, were labelled on experimental spectra, in order to contribute towards their interpretation. Overall, our results resolve inconsistencies from prior theoretical predictions, provide a rigorous description of cationic silver hydride clusters, and are used to improve the interpretation of earlier observations.
Fields of Study & Subjects
Nanocluster Synthesis and Applications
Gold and Silver Nanoparticles Synthesis and Applications
Advanced Chemical Physics Studies
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 11
- Pages
- 6786–6799
- Publication date
- 1 January 2026
- Language
- EN