Lithium Adsorption at the C۲۰ Fullerene-Like Cage: DFT Approach

Adsorption of neutral and cationic formsof lithium (Li) atom have been examined at the surface ofpristine C۲۰ and boron/nitrogen doped (C۱۲B۸ and C۱۲N۸)fullerene-like cages by density functional theory (DFT)calculations. All of singular cages have been first optimizedand their complex formations with each of Li or Li+ atomshave been examined, subsequently. The spherical structuresof all three cages have been approved and the surfaces havebeen adequate for Li/Li+ adsorption processes. The C۱۲N۸cage has been seen the most proper one for the purpose basedon adsorption distances and the corresponding values ofbinding energy. Generally, the neutral Li atom has been seento be better adsorbed at the surface of all three cages incomparison with cationic Li+ atom. Examining the electronicorbitals of models indicated that the cages could yield asensing behavior for differential diagnosis of Li/Li+adsorptions based on recording the changes of electronicorbitals at the cage structures as an advantage further thancontaining capability. Finally, based on the obtainedcomputer-based data, C۲۰ fullerene-like cage could beconsidered for the case of Li adsorption problem in furtherstudies.

کلیدواژه ها:

Lithium ، Adsorption ، Fullerene ، DFT ، Nano