Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface

S. SIMONETTI, S. ULACCO, G. BRIZUELA, A. JUAN

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2012 vol. 258 p. 5903 - 5908

0169-4332

In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, CC (in the middle) and COOH (at one end). Therefore, it is important to explore adsorption on the metal surface through the CC bond in a geometry parallel to the surface and also in a vertical one with COOH pointing at Ni atoms. Our results indicate that the parallel geometry is more stable than the vertical one and CC bond adsorption dominates the process. Energetic results show a strong interaction with the metallic surface. NiNi, CC, and CC bonds are weakened upon adsorption because of a bonding interaction between carbons and nickel surface. We found that Ni 5dz2 and 5dyz orbitals play an important role in the bonding between C px, pz orbitals and surface, and the same happens with Ni 6px and Ni 6pz. A small NiH interaction is also detected.