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A computational study of bulk porous two-dimensional polymers related to graphyneElectronic supplementary information (ESI) available: Cartesian coordinates of all the structures and an illustration of the main X-ray diffraction planes of multilayer A. See DOI: 10.1039/c6cp02511k
Over the last twelve years there has been an explosion in the area of reticular chemistry with several classes of carbonaceous or carbon-rich reticular compounds coming into the scene and/or suffering an exponential growth in the number of related studies. Examples are MOFs, COFs, graphene and 2D po...
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| Main Authors: | , , |
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| Format: | Article |
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| Summary: | Over the last twelve years there has been an explosion in the area of reticular chemistry with several classes of carbonaceous or carbon-rich reticular compounds coming into the scene and/or suffering an exponential growth in the number of related studies. Examples are MOFs, COFs, graphene and 2D polymers. π-Conjugated reticular compounds in particular are of great interest due to their optoelectronic properties. In this study we use density functional theory methods with periodic boundary conditions to investigate the stacking arrangements of bulk 2D polymer multilayer porous graphyne
A
, the related carbon allotrope multilayer graphyne
B
, and the analog bulk 2D polymer
C
in which the triple bonds of
A
are substituted by double bonds. The results show that for the three materials the eclipsed stacking arrangements are considerably less stable than staggered and slipped arrangements, with the more stable structures being slipped, staggered and off-centered-staggered arrangements for
A
,
B
and
C
, respectively. To shed light on the π-π interactions responsible for the geometry and relative energies of the different stacking modes we analyze the topology of the electron density using the electron localization function. In addition, simulated patterns for powder X-ray diffraction have been obtained from the optimized systems, which can be used for identification of the bulk 2D reticular compounds in future syntheses.
We use density functional theory methods with periodic boundary conditions to investigate the stacking arrangements of the bulk 2D polymers multilayer porous graphyne, the analog in which the triple bonds are substituted by double bonds and the related carbon allotrope multilayer graphyne. |
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| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/c6cp02511k |