DFT study of the coverage effects for Al adsorption on Si(1 1 1) surfaces
| Autor: | Ping Zhang, Min Ju Ying, Wei Cheng, Feng-Shou Zhang |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Materials science
General Computer Science Ab initio General Physics and Astronomy General Chemistry Metal Computational Mathematics Adsorption Mechanics of Materials Computational chemistry Chemical physics Covalent bond visual_art visual_art.visual_art_medium General Materials Science Density functional theory |
| Zdroj: | Computational Materials Science. 53:382-387 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2011.08.032 |
| Popis: | Density functional theory (DFT) calculations have been carried out to investigate the interactions between the Si(1 1 1) surface and the Al adatoms. Different adsorption sites and coverage effects have been considered. For low Al coverage, the threefold-filled adsorption site is the most energy favored site. With the increase of Al coverage, adatom–adatom interactions become increasingly important and Al atomic chains or clusters are formed. With the clean Si(1 1 1) surface of metallic feature, we found that 1/3 ML Al adsorption leads to a semiconducting surface. The results for the electronic behavior suggest the formation of the polarized covalent bonding between the Al adatom and the Si(1 1 1) surface. |
| Databáze: | OpenAIRE |
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