A theoretical study of c-C5H8 adsorption on Ge (0 0 1)-2 × 1 and on dimer vacancies on the surface: Electronic structure and bonding
- German, Estefania
- López Corral, Ignacio
- Juan, Alfredo
- Brizuela, Graciela Petra
DOIAbstract
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 {double bond, long}C-Ge of 1.50, 1.70 and 1.65 Å, respectively, on dimer vacancies; and an average {double bond, long}C-Ge distance of 2.05 Å 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{double bond, long}C ...
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