a dft study on sumanene, corannulene and nanosheet as the anodes in li−ion batteries

Herein, we studied interactions between the li neutral atom and li+ ion and three types of nanoparticles including sumanene (sum), corannulene (cor), and nanosheet to obtain the cell voltage (v) for li−ion batteries (libs). total energies, geometry optimizations, frontier molecular orbital (fmo), and density of states (dos) analyses have been obtained using m06−2x level of theory and 6−31+g (d,p) basis set. dft calculations clarified that the changes of energy adsorption between li+ ion and nanoparticles, ead, are in the order: sheet > sum−i > cor > cor−i > sum. however, the vcell for sum is the highest. the changes in vcell of li−ion batteries (libs) are in the order: sum > sheet > sum−i > cor > cor−i. this study theoretically indicates the possibility of li as the anode in the battery field.