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- W4240717207 abstract "Layered materials, such as ce{MoS2}, have a wide range of potential applications due to the properties of a single layer which often differ from the bulk material. They are of particular interest as ultra-thin diffusion barriers in semi-conductor device interconnects and as supports for low dimensional metal catalysts. Understanding the interaction between metals and the ce{MoS2} monolayer is of great importance when selecting systems for specific applications. In previous studies the focus has been largely on the strength of the interaction between a single atom or a nanoparticle of a range of metals, which has created a significant knowledge gap in understanding thin film nucleation on 2D materials. In this paper, we present a density functional theory (DFT) study of the adsorption of small Co and Ru structures, with up to four atoms, on a monolayer of ce{MoS2}. We explore how the metal-substrate and metal-metal interactions contribute to the stability of metal clusters on ce{MoS2}, and how these interactions change in the presence of a sulphur vacancy, to develop insight to allow prediction of thin film morphology. The strength of interaction between the metals and ce{MoS2} is in the order Co > Ru. The competition between metal-substrate and metal-metal interaction allows us to conclude that 2D structures should be preferred for Co on ce{MoS2}, while Ru prefers 3D structures on ce{MoS2}. However, the presence of a sulphur vacancy decreases the metal-metal interaction, indicating that with controlled surface modification 2D Ru structures could be achieved. Based on this understanding, we propose Co on ce{MoS2} as a suitable candidate for advanced interconnects, while Ru on ce{MoS2} is more suited to catalysis applications." @default.
- W4240717207 created "2022-05-12" @default.
- W4240717207 creator A5053483131 @default.
- W4240717207 creator A5089900022 @default.
- W4240717207 date "2021-03-19" @default.
- W4240717207 modified "2023-10-13" @default.
- W4240717207 title "Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies" @default.
- W4240717207 doi "https://doi.org/10.26434/chemrxiv.14237336.v1" @default.
- W4240717207 hasPublicationYear "2021" @default.
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