Abstract

Understanding the atomic-level phenomena occurring upon the wetting of graphene-coated Cu with liquid Ag is pivotal for the description of the wetting phenomenon and the role of graphene as a diffusion barrier. We have performed molecular dynamics (MD) simulations and confronted with our present experimental results to characterize wetting behavior of graphene coated Cu surfaces. Perfect and defected graphene layers covering Cu surface were wetted with liquid Ag droplet at 1273 K. Structural and topological aspects are discussed to characterize structure of the liquid Ag droplet and a product of wetting reaction occurring on Cu/Gn and Cu/Gndef substrates, also including perfect graphene layer and a pure Cu surface. The obtained results reveal the importance of defects in graphene structure, which play a key role in wetting mechanism and the formation of AgCu alloy. As a consequence, we observe a change of the wetting behavior and topology of both bulk and adsorbed Ag atoms by using Voronoi analysis (VA). Despite the differences in time scale, atomistic simulations allowed us to catch the early stages of wetting, which are important for explaining the final stage of wetting delivered from experiment. Our findings reveal also graphene translucency to metal-metal interactions, observed in previous papers.

Highlights

  • Molecular dynamics simulations results obtained at 1273 K for Ag droplet wetting graphene-coated Cu substrates are discussed below

  • For clarity of the presentation, we present molecular dynamics (MD) results for Ag droplet wetting a graphene layer and a pure Cu substrate in Figure S1A,B of the Supporting Information, respectively

  • The evolution of silver droplet spreading on Cu substrate covered by perfect graphene (Cu/Gn) and a defected graphene layer (Cu/Gndef ) is presented in Figure 1A,B, respectively

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Summary

Introduction

Ideal structure of graphene sheet is impermeable even to the smallest atoms, like He or H, and provides long-term protection [7]

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