AI Article Synopsis
- The study evaluates various density functional theory (DFT) functionals to understand the electronic structure and charge transfer in donor/acceptor complexes, specifically using the TTF-TCNQ complex as a model.
- Hybrid and long-range corrected functionals were selected to see how different levels of exact exchange affect results, revealing a linear relationship between charge transfer and a specific energy gap.
- The research also investigates the reliability of charge transfer values obtained using a monodeterminantal DFT approach, highlighting its effectiveness.
Article Abstract
We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMOTTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ct1005517 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!