A periodic Density Functional Theory (DFT) study, using Generalized Gradient Approximation (GGA), of the Ti deposition on a clean 2 x 1 reconstructed Si (1 1 1) surface was carried out. Results indicate that as in the case of the Si(0 0 1) surface, a TiSi monolayer is formed at 6.8 x 10(14) Ti atom cm(-2) which shows its high reactivity in presence of Ti even at RT. However, the TiSi interface on the Si(1 1 1) presents Ti-Ti and Si-Si interactions forming atom rows in a zigzag arrangement. Ti deposition on the TiSi interface suggests that remaining Si-Si bonds on the surface could play a very important role in the Ti diffusion on the Si surface. (C) 2013 Elsevier B.V. All rights reserved.