a computational study on the some small graphene-like nanostructures as the anodes in na−ion batteries

In this work, the interactions between the na neutral atom and na^+ ion and three nanostructures such as sumanene (sm), corannulene (cn), and nanosheet were investigated. the main goal of this work is to calculate the cell voltage (v) for na−ion batteries, nibs. the total energies, geometry optimizations, and density of states (dos) diagrams were studied by using m06−2x level and 6−31+g(d,p) basis set. the dft calculations indicated that the energy adsorption between na^+ ion and nanostructures, ead, were increased in the order: sm-i > sheet > cn-i > cn > sm. nevertheless, the vcell for sm has obtained the highest value. the vcell of nabs are increased in the order: sm > cn > sheet > sm-i > cn-i. this research theoretically described the possible uses of the mentioned nanostructures as anode the anodes in na−ion batteries.