Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6597462 | Data in Brief | 2017 | 15 Pages |
Abstract
The data reported in this article are structural and physicochemical properties for bare and F, O, OH and CH3O-functionalized Nbn+1Cn (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].
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Yan Xin, Yang-Xin Yu,