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
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...
| Autores: | , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2010 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/64029 |
| Acceso en línea: | http://hdl.handle.net/11336/64029 |
| Access Level: | acceso abierto |
| Palabra clave: | Adsorption Bonding Cyclopentene Dft Ge(0 0 1) https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | 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 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). © 2010 Elsevier B.V. All rights reserved. |
|---|