Details

Autor(en) / Beteiligte

• Jennison, D.R.
• Mattsson, T.R.

Titel

Atomic understanding of strong nanometer-thin metal/alumina interfaces

Ist Teil von

• Surface science, 2003-10, Vol.544 (2), p.L689-L696

Ort / Verlag

Lausanne: Elsevier B.V

Erscheinungsjahr

2003

Link zum Volltext

Quelle

Elsevier ScienceDirect Journals Complete

Beschreibungen/Notizen

• Chambers et al. [Science 297 (2002) 827] recently reported room temperature laminar growth of Co deposited in vacuum from an evaporation source on fully hydroxylated but otherwise clean α-Al 2O 3(0 0 0 1). We extend this work to a number of metals using first-principles calculations. The exothermicity of the suggested core reaction, 2OH − + M (a) → H 2 + 2O 2− + M 2+, where M represents any metal, is investigated for Cr, Fe, Ni, Cu, Mo, Ru, Rh, Pd, and Al. We find that the reactions are strongly exothermic for most metals. Rh is slightly endothermic, but has sufficient heat of adsorption to react immediately upon contact. The behavior of Cu cannot be determined within the current accuracy of density functional theory, and Pd is strongly endothermic. This suggests noble metals will not react. By first-principles molecular dynamics simulations of Rh, we show that the likelihood of a direct “hot” reaction, driven by the heat of adsorption, is significant.