A model for the ethylene and acetylene adsorption on the surface of Cun(n = 10–15) nanoclusters: A theoretical study
| Autor: | Davood Farmanzadeh, Tahereh Abdollahi |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Copper nanoclusters
Materials science Ethylene Inorganic chemistry General Physics and Astronomy 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Nanoclusters chemistry.chemical_compound Adsorption Acetylene chemistry Physical chemistry Density functional theory 0210 nano-technology |
| Zdroj: | Applied Surface Science. 385:241-248 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2016.05.124 |
| Popis: | In this work, we report the results of density functional theory calculations of ethylene and acetylene adsorption on the most stable Cun (n = 10–15) nanoclusters, in two π and di- σ adsorption modes. Both the hydrocarbons molecularly adsorbed on the surface. Our results show that the quality of interaction of ethylene and acetylene with odd copper nanoclusters (n = 11, 13, 15) is different from what is found on even copper nanoclusters (n = 10, 12, 14). One of the interesting features of this adsorption is that acetylene never orient toward di-σ mode for Cu Cu bond in odd copper nanoclusters. Also, for di- σ-CunC2H4, no stable structure is identified. The highest interaction and deformation energies are seen for the adsorption of acetylene and ethylene on Cu11 in π-mode. |
| Databáze: | OpenAIRE |
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