Structure of Nanocrystalline Ti3C2 MXene Using Atomic Pair Distribution Function

Phys. Rev. Lett. 112, 125501 – Published 26 March 2014 , DOI:

Structure of Nanocrystalline Ti3C2 MXene Using Atomic Pair Distribution Function

Chenyang Shi1, Majid Beidaghi2, Michael Naguib2, Olha Mashtalir2, Yury Gogotsi2,*, and Simon J. L. Billinge1,3

  • 1Department of Applied Physics and Applied Mathematics, Columbia University, New York, 10027, USA
  • 2Department of Materials Science and Engineering, A.J.Drexel Nanomaterials Institute, Drexel University, Philadelphia, Pennsylvania 19104, USA
  • 3Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA
  • * Этот e-mail адрес защищен от спам-ботов, для его просмотра у Вас должен быть включен Javascript


The structures of nanocrystalline pristine, potassium hydroxide and sodium acetate intercalated new two-dimensional materials Ti3C2 MXenes were studied using the x-ray atomic pair distribution function technique. Pristine MXene has a hexagonal structure with a=b=3.0505(5)  Å, c=19.86(2)  Å (S.G. P63/mmc No. 194).

 Figure 1  (a) The reduced structure factor, F(Q) and (b) the measured PDF of pristine Ti3C2Tx.    Figure 2  The PDF fits of (a) pristine Ti3C2Tx (b) Na+, and (c) K+ intercalated Ti3C2Tx: blue circles are the measured data, red solid lines are the calculated PDFs of the best-fit structural models, and the green solid lines offset below are difference solid lines. (d) The polyhedral representation of optimized Ti3C2Tx structure: Ti, C, O/F atoms are in grey, black, and red and green colors. Different Ti atoms are marked with numbers for convenience.    Figure 3  Comparison between experimental PDFs of pristine and intercalated Ti3C2Tx..

Both hydroxyl and fluoride terminating species are present. The intercalation of K+ or Na+ ions expands the Ti3C2 layers perpendicular to the planes but shrinks the in-plane a and b lattice parameters.



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