Xin Yan, Yu Yang-Xin
Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, PR China.
State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, PR China.
Data Brief. 2017 Oct 6;15:623-637. doi: 10.1016/j.dib.2017.10.003. eCollection 2017 Dec.
The data reported in this article are structural and physicochemical properties for bare and F, O, OH and CHO-functionalized Nb C ( = 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].
本文报道的数据是裸露的以及F、O、OH和CHO官能化的NbC（ = 1、2、3和4）MXenes的结构和物理化学性质。结构性质以所研究MXenes最佳结构沿X方向的俯视图和侧视图呈现。物理化学性质包括量子电容、静电势以及诸如投影态密度（PDOS）和能带结构等电子性质。这些数据的进一步解释和讨论可从题为《裸露的和官能化的碳化铌MXenes用于超级电容器和场发射极电极材料的可能性》（Xin和Yu，2017）[1]的文章中获取。
