A theoretical study of cyclopentene (c-C5H8) adsorption on Ge (001) 2x1 and on dimer vacancies on the surface: electronic structure and bonding

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

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2010 vol. 256 p. 6237 - 6245

0169-4332

In this work we analyzed the geometry and the chemical interactions for c-C5H8 adsorption on Ge (0 0 1), using density functional theory calculations (DFT). We examined the changes in the atomic interactions using a slab model. We considered two cases, the cyclopentene adsorption on Ge(0 0 1) and on dimer vacancies on the surface. We found an average distance H–Ge, –C–Ge and C–Ge of 1.50, 1.70 and 1.65 Å, respectively, on dimer vacancies; and an average C–Ge distance of 2.05Å on Ge–Ge dimer. We also computed the density of states (DOS) and the DOS weighted overlap populations (OPDOS) corresponding to C–C, C–Ge, C–H, and Ge–Ge bonds. During adsorption the main contribution are the C C double bond in both cases, and the next C and the H’s belonging to this bonds in the case of adsorption on dimer vacancies. The orbital contribution includes participation of the 2py and 2pz orbitals corresponding to unsaturated C atoms, 2pz corresponding to side saturated C, and the 4p orbitals of Ge for the adsorption on dimer vacancies; 2s and 2pz orbitals corresponding to double bond C atoms, 4s and 4pz orbitals of Ge for the adsorption on Ge(0 0 1).