Comparison of cyclopentene adsorption on Ge(001) 2x1 and Si(001) 2x1

I. LÓPEZ CORRAL, E. GERMÁN, A. JUAN, G.P. BRIZUELA

Beijing

Conferencia; 18 International Vacuum Conference; 2010

IUVSTA

The geometry and the chemical interactions of c-C5H8 after adsorption on two semiconductor surfaces: Ge(001)-2x1 and Si(001)-2x1 was analyzed, by density functional theory calculations (DFT). Using a slab model, we studied the changes in the atomic and orbital interactions corresponding to the systems. We examined overlap population values for specifics bonds during the adsorption. We considered two cases for each semiconductor surface, the cyclopentene adsorption on dimers on the surface and on dimer vacancies (DV). The cyclopentene binds more strongly to the silicon surface than the germanium surface. We also computed the density of states (DOS) and the DOS weighted overlap populations (OPDOS) corresponding to C-C, C-Ge, C-Si, C-H, Ge-Ge and Si-Si bonds. During adsorption the main contribution are the C=C double bond in all cases, and the next C and the H´s belonging to this bonds in the case of adsorption on dimer vacancies, both to germanium silicon. The orbital contribution for adsorption on Ge and Si were also studied.