Decomposition of Ge2H6 on the Si(100)(2x1) surface

The decomposition of Ge2H6 on Si(100)(2 x 1) was investigated on different adsorption models of fragments using the density functional theory method. The most probable adsorption models of fragments for low and high surface coverage of Ge2H6 have been obtained by geometry optimization and single value relative energy calculations. It has been found that, Ge2H4 makes a bridge between the adjacent surface dimers, Ge2H5-H is bound to the same dimer bond with an unbroken Ge-Ge bond in Ge2H6, and two GeH3 stick to the same surface dimer bond by a broken Ge-Ge bond in Ce2H6. The parallel dimer bond structure of Si(100) was conserved in these models after geometry optimization.