Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• 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 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); thin film nucleation; Introduction Layered materials that

• insights, there is a knowledge gap in the understanding of metal thin film nucleation on 2D materials [28]. We showed that we can investigate the first stages of thin film nucleation on 2D materials with first principles simulations, using the example of small Cun structures on an MoS2 monolayer (ML). MoS2

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

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 thin film nucleation 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); thin film nucleation; Introduction Since the successful exfoliation of monolayers of graphene by Novoselov et al., 2D materials have gained a large interest in a