A DFT study of the adsorption of thiophene on Ni(100)

The adsorption of thiophene on the (1 0 0) surface of nickel has been studi ed using ab initio local-density-functional calculations. Our technique is based on PAW-potentials, residuum minimization techniques for the calculati on of the electronic ground state and of the Hellmann-Feynman forces, and o n a conjugate-gradient technique for the optimization of the atomic structu re. On the Ni(1 0 0) surface the adsorption leads to a strong chemisorption of the molecule and a disruption of the aromatic ring. (C) 2001 Elsevier S cience B.V. All rights reserved.