Developing an approach for first-principles catalyst design: application to carbon-capture catalysis

Kulik, H.J.; Wong, S.E.; Baker, S.E.; Valdez, C.A.; Satcher, J.H.; Aines, R.D.; Lightstone, F.C.

doi:10.1107/S2053229613027666

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 5
Electronic structure dependence on Zn—N bond distance. (a) Relative atomic population change across a range of Zn—N distances in a four-coordinate Nsp³ model compound (Zn s in black circles has been divided by five to show on the same scale as the 3d electrons in red squares). Each curve is set to one at the point where the relative occupancy is the lowest across the range of distances. (b) Variation in eigenvalues across a range of Zn—N distances in a model compound. Rapidly varying levels are highlighted in orange, red, green, and blue, and labeled with their respective atomic contributions.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 70| Part 2| January 2014| Pages 123-131

doi:10.1107/S2053229613027666

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