Comp. Theor. Chem. 1149, 17-23 (2019)

DOI: 10.1016/j.comptc.2018.12.014

Lin@Tetracyanoethylene (n = 1–4) systems: Lithium salt vs lithium electride

Electrides are interesting and promising materials with cavity-trapped electrons which can be used as source of electron donor in different systems. Hereby, we have explored the possible formation of electride materials based on tetracyanoethylene (TCNE) backbone at MP2 computational level. This is achieved by systematic addition of up to four Li atoms to TCNE backbone. Our results predict high thermodynamic stability in the Lin@TCNE (n = 1–4) systems. Moreover, based on the evaluation of four criteria, non-nuclear attractor (NNA), electron localization function (ELF), electron density laplacian, and non-linear optical (NLO), TCNE-Li1 and TCNE-Li2 and TCNE-Li4 species are conventional donor-acceptor systems (lithium salt). In contrast, the TCNE-Li3 species can be introduced as lithium electride with cavity-trapped electrons. Therefore, Li:TCNE ratio is very significant factor to provide species with electride feature through the addition of Li atoms to TCNE backbone.