A systematic study of unrelaxed and relaxed surface characters on the TiO2 (101) surface has been carried out by first-principles calculations using plane-wave pseudopotential method. We find that O2c atoms have an inward relaxation of 0.012 Å and Ti5c atoms have an outward relaxation of 0.155...

The co-adsorption of carbon monoxide and benzene on Co(0001) has been studied using density functional calculations. We used the ordered $(\sqrt 7 \times \sqrt 7\/)\ R19^{\circ}$ surface unit cell. A comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The...