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

In the present work we analyzed the geometry and the chemical interactions of c C5H8 after adsorption on two semiconductor surfaces: Si and Ge(001), by density functional theory calculations (DFT). Using a slab model, we studied the changes in the atomic and orbital interactions corresponding to the system. We examined overlap population values for specifics bonds during the adsorption. We considered two cases, the cyclopentene adsorption on a clean cut of Si or Ge(001) and on dimers on the surface..We also studied the density of states (DOS) and the crystal orbital overlap populations (OPDOS) corresponding to C-C, C-Si, C-Ge,  C-H, Ge-Ge and Si-Si bonds. The main contribution to the adsorption are the C=C double bond and the H´s belonging to this bonds in both cases. The orbital contribution includes participation of the 2px, 2py and 2pz orbitals corresponding to C atoms, and the px, py and pz orbitals corresponding to Si or Ge. We also compute the adsorption energies.