%AMatus, María%AMalola, Sami%AKinder Bonilla, Emily%ABarngrover, Brian%AAikens, Christine%AHäkkinen, Hannu%Anull Ed.%BJournal Name: Chemical Communications; Journal Volume: 56; Journal Issue: 58 %D2020%I %JJournal Name: Chemical Communications; Journal Volume: 56; Journal Issue: 58 %K %MOSTI ID: 10210390 %PMedium: X %TA topological isomer of the Au 25 (SR) 18 nanocluster %XEnergetically low-lying structural isomers of the much-studied thiolate-protected gold cluster Au 25 (SR) 18 − are discovered from extensive (80 ns) molecular dynamics (MD) simulations using the reactive molecular force field ReaxFF and confirmed by density functional theory (DFT). A particularly interesting isomer is found, which is topologically connected to the known crystal structure by a low-barrier collective rotation of the icosahedral Au 13 core. The isomerization takes place without breaking of any Au–S bonds. The predicted isomer is essentially iso-energetic with the known Au 25 (SR) 18 − structure, but has a distinctly different optical spectrum. It has a significantly larger collision cross-section as compared to that of the known structure, which suggests it could be detectable in gas phase ion-mobility mass spectrometry. %0Journal Article