English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Open

Presents the pdf analysis as premium feature

PDF Analysis

Insights

Presents the summarisation as premium feature

Summarisation

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Metallocenes can be encapsulated inside the carbon nanotubes. The structural,energetic and electronic properties of organometallic MCp2@SWCNT are obtainedfrom DFT method. We verify that such encapsulation is noncovalentfunctionalization, and examined binding energies and charge transfers ofMCp2@(16,0)SWCNT systems. Consistent with recent experimental findings, theoptimal distance between FeCp2 center and near tube-wall is 4.7 (5.1) {\AA} forthe configuration where MCp2's five-fold axis is parallel (vertical) tonanotube axis, while the minimal diameter is 9.4 (10.2) {\AA} to exothermicallyencapsulate FeCp2 molecules. Finally we clarify the doping effects near thebandgap by encapsulations of CoCp2 and NiCp2.

The Structural, Energetic and Electronic Properties of Doped Carbon Nanotubes by Encapsulation of MCp2 (M=Fe, Co, Ni): a Theoretical Investigation