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

ESTEFANÍA GERMÁN; IGNACIO LÓPEZ CORRAL; ALFREDO JUAN; GRACIELA BRIZUELA

Beijing

Congreso; 18th International Vacuum Congress (IVC-18); 2010

International Union for Vacuum Science, Technique and Applications (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 calculation (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.