Transition metals embedded ۸-۱۶-۴ graphyne: Investigation of the structural, electronicand magnetic properties

In ۲۰۲۱, a ۲D carbon allotrope ۸-۱۶-۴ graphyne (GY) with sp and sp۲ hybridized carbon atoms wasintroduced. Investigation of ۳d transition metal (TM) adsorption on GY using corrected DFT-D۲ was done. It wasfound that single TM atoms preferentially bind at the ۱۶-carbon ring center, preventing diffusion and clustering.GY is proposed as a promising substrate for applications like single-atom catalysts and hydrogen storage due toits ability to deter TM clustering.

کلیدواژه ها:

Electronic properties ، Magnetic properties ، ۸-۱۶-۴ graphyne ، Adsorption ، Transition metaldecoration ، DFT-D۲.