Quantum capacitance, electrostatic potential, electronic and structural data for bare and functionalized niobium carbide MXenes

The data reported in this article are structural and physicochemical properties for bare and F, O, OH and CH(3)O-functionalized Nb(n+1)C(n) (n = 1, 2, 3 and 4) MXenes. The structural properties are presented as top views and side views from the X direction of the optimal structures of studied MXenes. The physicochemical properties include quantum capacitances, electrostatic potentials and electronic properties such as the projected density of states (PDOS) and band structures. Further interpretation and discussion of these data can be obtained from the article entitled “Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters” (Xin and Yu, 2017) [1].