The application of C-60, C-72, CNT (8, 0) and CNT (10, 0) as anode materials for Lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (V-cell) and adsorption energy (E-ad) of CNT (8, 0) and CNT (10, 0) were higher than C-60 and C-72 ca 0.327 V and 6.52 kcal/mol, respectively. The NH2 functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of Lithium-ion batteries were investigated. Results show that, NH2 functionalization of studied nanostructures increase the average values of voltage cell and adsorption energy ca 0.197 V and 8.20 kcal/mol, respectively. Obtained results propose that NH2 functionalized C-72 and CNT (10, 0) have larger Vcell and Ead values and therefore these nanostructures have higher potential as anode material for Lithium-ion battery. (C) 2017 Elsevier B.V. All rights reserved.