New lithium-electride design: material properties of Lin@porphyrin
Abstract
The material with electride features have cavity-trapped electrons in the molecular structure. In this work, we select the porphyrin species as backbone to design new electrides. In this regard, addition of Li-atoms to porphyrin backbone (Li@porphyrin species) has been investigated at density functional theory (DFT) framework, systematically. According to our results, the Li@porphyrin systems have high thermodynamic stability and can be incorporated in either lithium electride (Li10Pr species) or lithium salt (Li1Pr and Li5Pr species) categories. This categorization is in terms of the computational study of four factors, non nuclear attractor (NNA), electron density laplacian (
- Publication:
-
Materials Research Express
- Pub Date:
- October 2019
- DOI:
- 10.1088/2053-1591/ab3955
- Bibcode:
- 2019MRE.....6j5516E
- Keywords:
-
- porphyrin;
- lithium;
- electride;
- attractor;
- electron density