文献类型：期刊文献

英文题名：Theoretical exploration on the vibrational and mechanical properties of M3C2/M3C2T2MXenes

作者：Luo, Kan[1,2];Zha, Xian-Hu[3];Zhou, Yuhong[2];Huang, Qing[2];Zhou, Shenghu[1];Du, Shiyu[2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai, Peoples R China;[2]Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Adv Energy Mat, Ningbo, Zhejiang, Peoples R China;[3]Ctr Quantum Comp, Peng Cheng Lab, Shenzhen, Peoples R China

年份：2020

卷号：120

期号：24

外文期刊名：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录：;EI(收录号：20203309057768);WOS:【SCI-EXPANDED(收录号:WOS:000558889700001)】；

基金：defense industrial technology development program, Grant/Award Number: JCKY 2017201C016; Foundation of State Key Laboratory of Coal Conversion, Grant/Award Number: J18-19-301; K.C.Wong Education Foundation, Grant/Award Number: rczx0800; Key Research Program of Frontier Sciences, CAS, Grant/Award Number: QYZDB-SSWJSC037; National Key Research and Development Program of China, Grant/Award Number: 2016YFB0700100; National Natural Science Foundation of China, Grant/Award Number: 21875271; Zhejiang Province Key Research and Development Program, Grant/Award Number: 2019C01060; Zhejiang Provincial Natural Science Foundation of China, Grant/Award Numbers: LR16B030001, LY19B030003

语种：英文

外文关键词：first-principles calculations; mechanical properties; MXenes

摘要：MXenes have attracted intensive attention in chemistry and material science for their special structures and properties. In order to understand the basic physical properties of the M3C2/M3C2T2(M(sic)Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; T(sic)F, O, OH) MXenes, first-principles calculations are carried out to investigate the structural, vibrational, and mechanical properties in this work. Both the metal atoms and surface groups can significantly influence the configurations or mechanical behaviors of the MXenes. The dehydrogenation tendency is calculated to evaluate the possible forms of the M3C2(OH)(2)toward M3C2O2. The work functions of MXenes functionalized by different groups are compared, and the lower work functions for the -OH functionalized ones, which can be as low as 1.358 eV for the Sc3C2(OH)(2), suggest potential good performance in electron emission. In addition, the stability, mechanical properties, and the Raman and infrared (IR) activity modes of the MXenes are reported. Generally, functionalized MXenes would present smaller lattice parameters, lower free energies, and stronger mechanical strength compared to their counterparts. The data obtained may provide important theoretical ground for the investigations of the applications of MXenes.