the investigation of cavity-trapped electrons in the nan@tetracyanoethylene (n=1-4) systems

electride materials are very interesting that have cavity-trapped electrons. in different systems, this materials can be used as source of electron donor. hereby, we have explored the possible of electride materials based on tetracyanoethylene (tcne) backbone, computationally. this is achieved through the addition of up to four na-atoms to the tcne backbone. our results in this work, predict high thermodynamic stability for the nan@tcne (n=1-4) systems. also, based on the evaluation of four criteria, non-nuclear attractor (nna), electron localization function (elf), electron density laplacian (∇²𝜌(𝑟)), and non-linear optical (nlo), tcne-na1 and tcne-na2 and tcne-na4 species are lithium salt. in contrast, the tcne-na3 species can be introduced as sodium electride with cavity-trapped electrons. therefore, na:tcne ratio is very significant factor to provide species with electride feature through the addition of na atoms to tcne backbone.