Beyond‑carbon-solvency effects of catalytic metal Ni on diamond growth

To understand the physical and chemical roles of catalytic metal Ni in the growth of diamond, ab-initio calculations of the structural, electronic, and kinetic properties of a Ni-covered C (111) surface were performed. Findings from this theoretical study highlight two important roles of Ni in addition to its carbon-solvency effect, widely known to play a catalytic role in the growth of diamond. The first role is to facilitate the formation of a thermodynamically stable Ni-C interface with a diamond bulk-like structure and the second is to induce surfactant-mediated growth enabling continuous layer-by-layer growth for diamond. [Display omitted] •Ab-initio calculations on effects of catalytic Ni on diamond growth•Two important roles of Ni on C(111) surfaces were found.•Ni promotes the formation of the Ni-C interface with a diamond bulk-like structure.•Ni enables surfactant-mediated processes for the continuous growth of diamond.