Lithium Adsorption at the C20 Fullerene-Like Cage: DFT Approach

Abstract

Adsorption of neutral and cationic forms of lithium (Li) atom have been examined at the surface of pristine C20 and boron/nitrogen doped (C12B8 and C12N8) fullerene-like cages by density functional theory (DFT) calculations. All of singular cages have been first optimized and their complex formations with each of Li or Li+ atoms have been examined, subsequently. The spherical structures of all three cages have been approved and the surfaces have been adequate for Li/Li+ adsorption processes. The C12N8 cage has been seen the most proper one for the purpose based on adsorption distances and the corresponding values of binding energy. Generally, the neutral Li atom has been seen to be better adsorbed at the surface of all three cages in comparison with cationic Li+ atom. Examining the electronic orbitals of models indicated that the cages could yield a sensing behavior for differential diagnosis of Li/Li+ adsorptions based on recording the changes of electronic orbitals at the cage structures as an advantage further than containing capability. Finally, based on the obtained computer-based data, C20 fullerene-like cage could be considered for the case of Li adsorption problem in further studies.