Comment on ‘‘Temperature programmed desorption of molecular hydrogen from a Si(100)-2×1 surface: Theory and experiment’’ [J. Chem. Phys. 99, 7038 (1993)]

Abstract

The mechanism of H2desorption from the Si(100)2×1 surface is discussed. Based on density functional calculations, it is concluded that the energy of the Si–Si surface dimer bond is about 37 kcal/mol, which is significantly larger than was assumed in a recent study [M. C. Flowers, N. H. B. Jonathan, Y. Liu, and A. Morris, J. Chem. Phys. 99, 738 (1993)] employing the lattice gas model. It is proposed that surface defects, in particular isolated surface Si atoms, play an important role in the desorption mechanism.