Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2

YL Shi and B Song and R Shahbazian-Yassar and J Zhao and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2972-2978 (2018).

DOI: 10.1021/acs.jpclett.8b01233

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 Pt1 (1) over bar0 is parallel to MoS2100, 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.

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