Noble metal chain adsorption on graphene sheet

Salehi, Hadi; Moaddeli, Mohammad; Amiri, Peiman

doi:10.1016/j.susc.2015.12.028

Cited by 13 publications

(9 citation statements)

References 46 publications

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“…[17] The majority of applications are built on an interaction between a metal and the 2D material. There are multiple studies in this regard that involve the adsorption of or doping with transition metals [5,18,19,20,4,21,22], alkali and alkali earth metals [23,24,25] and nonmetals [25] on MoS 2 and other 2D materials. While experimental studies can be used to probe the performance 2D material in a device or some of the interfacial interactions between metal and 2D materials [26,10,9,21], first principles modelling is a powerful tool that permits the investigation of the detailed interactions of metals and 2D materials at the atomic scale.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

Nies¹,

Nolan

2021

Preprint

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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.

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Section: Introductionmentioning

confidence: 99%

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

Nies¹,

Nolan

2021

Preprint

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“…There have been numerous computational studies of MoS 2 and other 2D materials [9,22,23], many of which have examined the adsorption of, or doping with, various elements including transition metals [3,9,[24][25][26][27][28], alkali and alkaline-earth metals [29][30][31] as well as non-metals such as H, B, C, O and N [31]. Work involving atom adsorption on 2D materials can generally be divided into two categories: single-atom adsorption [26,[29][30][31] and adsorption of larger structures such as nanoparticles [25] or metal chains [24].…”

Section: Introductionmentioning

confidence: 99%

“…Studies of the adsorption of larger structures include the adsorption of 1D metal chains of Cu, Ag and Au [24] on a monolayer of graphene, in which two different conformations of metal chains, namely zig-zag and armchair, are studied. The metal chains physisorb onto the monolayer, and calculations using different van der Waals (vdW) corrections show that the adsorption is driven by vdW interactions.…”

Section: Introductionmentioning

confidence: 99%

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

Nies

Nolan

2020

Beilstein J. Nanotechnol.

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Layered materials, such as MoS2, are being intensely studied due to their interesting properties and wide variety of potential applications. These materials are also interesting as supports for low-dimensional metals for catalysis, while recent work has shown increased interest in using 2D materials in the electronics industry as a Cu diffusion barrier in semiconductor device interconnects. The interaction between different metal structures and MoS2 monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row 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 density functional theory (DFT) study of the adsorption of small Cu n (n = 1–4) structures on 2D MoS2 as a model system. We find on a perfect MoS2 monolayer that a single Cu atom prefers an adsorption site above the Mo atom. With increasing nanocluster size the nanocluster binds more strongly when Cu atoms adsorb atop the S atoms. Stability is driven by the number of Cu–Cu interactions and the distance between adsorption sites, with no obvious preference towards 2D or 3D structures. The introduction of a single S vacancy in the monolayer enhances the copper binding energy, although some Cu n nanoclusters are actually unstable. The effect of the vacancy is localised around the vacancy site. Finally, on both the pristine and the defective MoS2 monolayer, the density-of-states analysis shows that the adsorption of Cu introduces new electronic states as a result of partial Cu oxidation, but the metallic character of Cu nanoclusters is preserved.

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“…[20] The extensive interest in MoS 2 can be in part attributed to its favourable properties compared to graphene, as well as the fact that it occurs naturally. [21] There have been numerous computational studies of MoS 2 and other 2D-materials [22,23,9], many of which have examined the adsorption of, or doping with various elements, including transition metals [24,25,26,9,3,27,28], alkali and alkaline-earth metals [29,30,31] as well as non-metals such as H, B, C, O and N [31]. Work involving atom adsorption on 2D materials can generally be divided into two categories: single atom adsorption [29,26,30,31] and adsorption of larger structures such as nanoparticles [25] or metal chains [24].…”

Section: Introductionmentioning

confidence: 99%

“…Investigation of on-surface diffusion showed that the magnitude of the activation energies is suitable for the targeted battery applications. [30] Studies of the adsorption of larger structures include the adsorption of 1D metal chains of Cu, Ag and Au [24] on a monolayer of graphene, in which two different conformations of metal chains, namely zig-zag and armchair, are studied. The metal chains physisorb onto the monolayer, and calculations using different van der Waals (vdW) corrections show that the adsorption is driven by vdW interactions.…”

Section: Introductionmentioning

confidence: 99%

Structure and Stability of Cu_n Clusters (n = 1-4) Adsorbed on Stoichiometric and Defective 2D MoS₂

Nies¹,

Nolan²

2020

Meet. Abstr.

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Layered materials, such as MoS2, are being intensely studied due to their interesting properties and wide variety of potential applications. These materials are also interesting as supports for low dimensional metals for catalysis, while recent work has shown increased interest in using 2D materials in the electronics industry as a Cu diffusion barrier in semiconductor device interconnects. The interaction between different metal structures and MoS2 monolayers is therefore of significant importance and first principle simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first row transition metals, as well as Ag and Au. However, most studies have examined single atom adsorption or adsorb 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 density functional theory (DFT) study of the adsorption of small Cu_n structures, where n = 1-4, on 2D MoS2 as a model system. We find on a perfect MoS2 monolayer that a single Cu atom prefers an adsorption site above the Mo atom. With increasing nanocluster size the nanocluster binds more strongly when Cu atoms adsorb atop the S atom. Stability is driven by the number of Cu-Cu interactions and the distance between adsorption sites, with no obvious preference towards 2D or 3D structures. The introduction of a single S vacancy in the monolayer enhances copper binding energy, although some Cu_n nanoclusters are actually unstable. The effect of the vacancy is localised around the vacancy site. Finally on both the pristine and defective MoS2 monolayer, the density of states analysis shows that the adsorption of Cu introduces new electronic states as a result of partial Cu oxidation, but the metallic character of Cu nanoclusters is preserved. File list (2) download file view on ChemRxiv Cu MoS2 Nies Preprint.pdf (4.06 MiB) download file view on ChemRxiv Cu MoS2 Nies SI.pdf (2.77 MiB) Structure and stability of Cu n clusters (n = 1-4) adsorbed on stoichiometric and defective 2D MoS 2

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Noble metal chain adsorption on graphene sheet

Cited by 13 publications

References 46 publications

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

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

Structure and Stability of Cu_n Clusters (n = 1-4) Adsorbed on Stoichiometric and Defective 2D MoS₂

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Noble metal chain adsorption on graphene sheet

Cited by 13 publications

References 46 publications

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

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

Structure and Stability of Cun Clusters (n = 1-4) Adsorbed on Stoichiometric and Defective 2D MoS2

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

Structure and Stability of Cu_n Clusters (n = 1-4) Adsorbed on Stoichiometric and Defective 2D MoS₂