Computational study of interaction of alkali metals with C3N nanotubes.

Interaction of the alkali metals (AMs) like lithium (Li), sodium (Na), and potassium (K) with defective and non-defective (8,0) C3N nanotubes (C3NNT) have been investigated using the first-principles study. In addition to structural properties, we have also studied the electronic properties, charge transfer, and work function of the AM-C3NNT complexes. AMs are adsorbed on hollow sites, regardless of the initial positions. Upon the adsorption of AMs, the structures exhibit semiconducting behavior. Furthermore, interaction of Li atom can be explained by Dewar model, whereas for the other atoms there are different explanations. For all metal adsorbates, the direction of the charge transfer is from adsorbate to adsorbent, because of their high surface reactivity. The results showed that the nanotube with carbon vacancy is the most favorite adsorbent. Our findings also indicated that the enhancement in absolute adsorption energy is in order of Li > K > Na. It is noteworthy that clustering of AM atoms on the nanotubes with and without defects is not expected. It is worthy that C3NNT is a better adsorbent for AM atoms than CNT, graphene, C60, and B80.