A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes<xref rid="ctp_69_3_336fn1" ref-type="fn">*</xref> <fn id="ctp_69_3_336fn1"> <label>*</label> <p>Supported by the National Natural Science Foundation of China under Grant Nos. 11605273, 21571185, U1404111, 11504089, 21501189, 21676291, the Shanghai Municipal Science and Technology Commission 16ZR1443100, the Strategic Priority Research Program of the Chinese Academy of Sciences (XDA02040104)</p> </fn>

A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes* *

Supported by the National Natural Science Foundation of China under Grant Nos. 11605273, 21571185, U1404111, 11504089, 21501189, 21676291, the Shanghai Municipal Science and Technology Commission 16ZR1443100, the Strategic Priority Research Program of the Chinese Academy of Sciences (XDA02040104)

Wang Chang-Ying¹, Guo Yong-Liang², Zhao Yuan-Yuan³, Zeng Guang-Li¹, Zhang Wei¹, Ren Cui-Lan¹, Han Han^{1, †}, Huai Ping^{1, ‡}

(Color online) Phonon dispersion spectra and partial DOS of bare Zr_nC_{n − 1} (n = 2, 3, 4), as well as their most stable F, O, and OH functionalized configuration. Zr represents the superficial Zr layers, and Zr2 is the rest of the Zr layers.