New lithium-electride design: material properties of Li_n@porphyrin

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 (${\nabla }^2\rho \left(r\right)$), electron localization function (ELF) and non linear optical (NLO) property. Therefore, Lithium:porphyrin ratio in the Li@porphyrin systems is very important criterion to provide porphyrin based lithium electride. (paper)