Density functional study of ethylamine and allylamine on Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces

We have investigated the interactions of ethylamine and allylamine with models of the Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 semiconductor surfaces. Ab initio molecular orbital calculations, along with density functional theory (DFT), are used to examine the interaction of these amines with cluster models of the semiconductor surfaces. The transition states and final adsorption products for adsorption of the molecules are predicted. The DFT calculations show the amines form N-dative bond states with Si(1 0 0)-2 × 1 or Ge(1 0 0)-2 × 1 as the initial adsorption product. The initial dative-bond products can be further activated, resulting in N–H bond cleavage on both surfaces. The overall reaction of a given amine on Si(1 0 0) via N–H dissociation is more exothermic than on the Ge(1 0 0) surface.