A DFT study of the adsorption of thiophene on Ni(1 0 0)

The adsorption of thiophene on the (1 0 0) surface of nickel has been studied using ab initio local-density-functional calculations. Our technique is based on PAW-potentials, residuum minimization techniques for the calculation of the electronic ground state and of the Hellmann–Feynman forces, and on a conjugate-gradient technique for the optimization of the atomic structure. On the Ni(1 0 0) surface the adsorption leads to a strong chemisorption of the molecule and a disruption of the aromatic ring.