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Figure 2
The nuclear density (yellow) arising from the 1.3 CD4 molecules per Cu (top row) in Cu3(btc)2 and the electron density (in yellow and blue) attributed to 1 bar of CH4 in Cu3(btc)2 obtained using TRDSE methods (bottom row) at 150 K (left) and 295 K (right). The densities are shown superimposed on one unit cell of Cu3(btc)2 viewed along [1, 0, 0]. Cu3(btc)2 is shown with Cu in blue (top) and orange (bottom), C in grey and O in red, and with H atoms omitted for clarity in all panels. Reprinted with permission from (top) Hulvey et al. (2015BB33) and (bottom) Chen et al. (2015BB14). Copyright (2015) American Chemical Society.

Volume 4| Part 5| September 2017| Pages 540-554
ISSN: 2052-2525