Beilstein J. Nanotechnol.2021,12, 704–724, doi:10.3762/bjnano.12.56
gap in understanding thinfilmnucleation 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 MoS2. We explore how the metal–substrate and metal–metal interactions contribute to the
. Based on this understanding, we propose Co on MoS2 as a suitable candidate for advanced interconnects, while Ru on MoS2 is more suited to catalysis applications.
Keywords: cobalt (Co); 2D materials; molybdenum disulfide (MoS2); ruthenium (Ru); thinfilmnucleation; Introduction
Layered materials that
insights, there is a knowledge gap in the understanding of metal thinfilmnucleation on 2D materials [28]. We showed that we can investigate the first stages of thinfilmnucleation on 2D materials with first principles simulations, using the example of small Cun structures on an MoS2 monolayer (ML).
MoS2
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Figure 1:
Atomic structure and energies of Co1 adsorption modes on perfect MoS2. Mo is shown in teal, S in ye...
Beilstein J. Nanotechnol.2020,11, 391–406, doi:10.3762/bjnano.11.30
transition metals, as well as Ag and Au. However, most studies have examined single-atom adsorption or adsorbed nanoparticles of noble metals. This means there is a knowledge gap in terms of thinfilmnucleation on 2D materials. To begin addressing this issue, we present in this paper a first-principles
character of Cu nanoclusters is preserved.
Keywords: copper (Cu); density functional theory (DFT); 2D materials; molybdenum disulfide (MoS2); thinfilmnucleation; Introduction
Since the successful exfoliation of monolayers of graphene by Novoselov et al., 2D materials have gained a large interest in a
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Figure 1:
(A) Adsorption sites on a MoS2 monolayer. (B–D) Relaxed structures after adsorption of one Cu atom ...