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Figure 2
DFT calculations of (a) the 6R with two Al atoms (yellow) located diagonally and a Cu2+ cation in the centre; (b) the 6R with two Al atoms sitting as next-nearest-neighbours and a Cu2+ cation slightly shifted away from the centre; and (c) the 8R with a single Al atom and a [Cu2+(OH)]+ complex in the plane of the ring. (Top) Plane views and (bottom) side views of the rings.

Volume 1| Part 6| September 2014| Pages 382-386
ISSN: 2052-2525