Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Strategies for controlling through-space charge transport in
  metal-organic frameworks via structural modifications   In recent years, charge transport in metal-organic frameworks (MOFs) has
shifted into the focus of scientific research. In this context, systems with
efficient through-space charge transport pathways resulting from pi-stacked
conjugated linkers are of particular interest. In the current manuscript, we
use density functional theory based simulations to provide a detailed
understanding of such MOFs, which in the present case are derived from the
prototypical Zn2(TTFTB) system. In particular we show that factors like the
relative arrangement of neighboring linkers and the details of the structural
conformations of the individual building blocks have a profound impact on band
widths and charge transfer. Considering the helical stacking of individual
tetrathiafulvalene (TTF) molecules around a screw axis as the dominant symmetry
element in Zn2(TTFTB)-derived materials, the focus here is primarily on the
impact of the relative rotation of neighboring molecules. Not unexpectedly,
also changing the stacking distance in the helix plays a distinct role,
especially for structures, which display large electronic couplings to start
with. The presented results provide guidelines for achieving structures with
improved electronic couplings. It is, however, also shown that structural
defects (especially missing linkers) provide major obstacles to charge
transport in the studied, essentially one-dimensional systems. This suggests
that especially the sample quality is a decisive factor for ensuring efficient
through-space charge transport in MOFs comprising stacked pi-systems.

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The categories of this paper are: q-bio
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The categories of this paper are: hep-ph
19
The categories of this paper are: eess
14
The categories of this paper are: math-ph
22
The categories of this paper are: chao-dyn
5
The categories of this paper are: gr-qc
13
The categories of this paper are: quant-ph
37
The categories of this paper are: supr-con
11
The categories of this paper are: hep-lat
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The categories of this paper are: nucl-th
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The categories of this paper are: acc-phys
27
The categories of this paper are: comp-gas
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The categories of this paper are: astro-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: plasm-ph
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The categories of this paper are: funct-an