Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2.
Yongliang ShiBoao SongReza Shahbazian-YassarJin ZhaoWissam A SaidiPublished in: The journal of physical chemistry letters (2018)
In nanometer clusters (NCs), each atom counts. It is the specific arrangement of these atoms that determines the unique size-dependent functionalities of the NCs and hence their applications. Here, we employ a self-consistent, combined theoretical and experimental approach to determine atom-by-atom the structures of supported Pt NCs on MoS2. The atomic structures are predicted using a genetic algorithm utilizing atomistic force fields and density functional theory, which are then validated using aberration-corrected scanning transmission electron microscopy. We find that relatively small clusters grow with (111) orientation such that Pt[11̅0] is parallel to MoS2[100], which is different from predictions based on lattice-match for thin-film epitaxy. Other 4d and 5d transition metals show similar behavior. The underpinning of this growth mode is the tendency of the NCs to maximize the metal-sulfur interactions rather than to minimize lattice strain.
Keyphrases
- electron microscopy
- molecular dynamics
- density functional theory
- quantum dots
- high resolution
- room temperature
- reduced graphene oxide
- sensitive detection
- transition metal
- electron transfer
- machine learning
- visible light
- deep learning
- molecular dynamics simulations
- single molecule
- copy number
- fluorescent probe
- gold nanoparticles
- climate change