Ion implantation of titania nanotubes is a highly versatile approach for
tailoring structural and electrical properties. While recently self-organized
nanoscale compositional patterning has been reported, the atomistic
foundations and impact on electronic structure are not established at this
point. To study these aspects, ab initio molecular dynamic simulations based
on atomic compositions in C implanted titania nanotubes according to elastic
recoil detection analysis are employed. Consistent with experimental data,
carbon accumulates in chainlike precipitates, which are favorable for
enhancing conductivity, as revealed by density-functional theory electronic
ground states calculations are demonstrated.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:87947 |
| Date | 09 November 2023 |
| Creators | Holm, Alexander, Kupferer, Astrid, Mändl, Stephan, Lotnyk, Andriy, Mayr, Stefan G. |
| Publisher | Wiley |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 2200063 |
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