6533b85bfe1ef96bd12bb408
RESEARCH PRODUCT
A topological isomer of the Au25(SR)18−nanocluster
Christine M. AikensEmily Kinder BonillaBrian M. BarngroverBrian M. BarngroverMaría Francisca MatusSami MalolaHannu Häkkinensubject
Gold clusterMaterials scienceIcosahedral symmetryMetals and Alloys02 engineering and technologyGeneral ChemistryCrystal structure010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesCatalysis0104 chemical sciences3. Good healthSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCrystallographyMolecular dynamicsMaterials ChemistryCeramics and CompositesStructural isomerDensity functional theoryReaxFF0210 nano-technologyIsomerizationdescription
Energetically low-lying structural isomers of the much-studied thiolate-protected gold cluster Au25(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 Au13 core. The isomerization takes place without breaking of any Au–S bonds. The predicted isomer is essentially iso-energetic with the known Au25(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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-01-01 | Chemical Communications |