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Determination of the 3D shape of a nanoscale crystal with atomic resolution from a single image


Although the overall atomic structure of a nanoscale crystal is in principle accessible by modern transmission electron microscopy, the precise determination of its surface structure is an intricate problem. Here, we show that aberration-corrected transmission electron microscopy, combined with dedicated numerical evaluation procedures, allows the three-dimensional shape of a thin MgO crystal to be determined from only one single high-resolution image. The sensitivity of the reconstruction procedure is not only sufficient to reveal the surface morphology of the crystal with atomic resolution, but also to detect the presence of adsorbed impurity atoms. The single-image approach that we introduce offers important advantages for three-dimensional studies of radiation-sensitive crystals.

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Figure 1: Aberration-corrected high-resolution TEM image of an MgO crystal.
Figure 2: Comparison of experiment with simulation.
Figure 3: Determined 3D atomic arrangement and displacements of atoms.
Figure 4: Perspective view of the top and bottom surface layers reproduced from the 3D structure of Fig. 3a.


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We thank H. C. Du for preparation of the perspective views of the 3D crystal structure. C.L.J., S.B.M. and D.W.W. acknowledge support from the National Natural Science Foundation of China under Grant No. 51390472.

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Authors and Affiliations



S.B.M. prepared the specimen and performed the experimental investigation. C.L.J. interpreted the experimental results using comparisons with image simulations and determined the 3D atomic structure of the specimen. J.B. and A.T. performed image simulations and the statistical confidence analysis. D.W.W. performed ab initio calculations. A.T., C.L.J., J.B. and K.W.U. wrote the manuscript. C.L.J. and R.E.D-B. supervised the research. All the authors discussed the results and commented on the manuscript.

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Correspondence to C. L. Jia.

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Jia, C., Mi, S., Barthel, J. et al. Determination of the 3D shape of a nanoscale crystal with atomic resolution from a single image. Nature Mater 13, 1044–1049 (2014).

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