Perylene Energetics and Electronic Structures in Carbon Nanotubes

Encompassing computational results from density functional theory (DFT) calculations investigating perylene molecules encapsulated in carbon nanotubes (CNTs). The data was generated by author Yuya Nagasawa and last updated in June 2020. It examines metastable molecular conformations and electronic structures for perylene within semiconducting (19,0) and metallic (11,11) CNTs.

Use Cases

• Analyze the energetics of perylene-perylene and perylene-CNT interactions to understand conformation stability.
• Compare the ground state conformation (standing vs. lying) for perylene in semiconducting (19,0)CNT versus metallic (11,11)CNT.
• Investigate the insensitivity of the CNT's electronic structure to the encapsulated perylene's molecular conformation.

Strengths

• Data is derived from density functional theory calculations using generalized gradient approximation and van der Waals correction.
• Explicitly models two distinct carbon nanotube types: semiconducting (19,0) and metallic (11,11).
• Released under the permissive CC0 1.0 public domain license.

Limitations

• The dataset scope is limited to the specific molecular system of perylene in two CNT chiralities.
• Sample data and structural details like file formats, size, and row/column counts are unavailable.
• Data is from 2020 and may not reflect the latest computational methods or findings.

Provenance

Source

Dryad digital repository.

Collection Method

Computational data generated via density functional theory (DFT) calculations.

Freshness

Last updated on 2020-06-24.