期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 28, 页码 14463-14472出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp00008k
关键词
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资金
- ERC Starting Grant [277757]
- Royal Society University Research Fellowship
- EPSRC [EP/K016288/1, EP/F067496]
- University of Bath's High Performance Computing Facility, HECToR supercomputer through the UK HPC Materials Chemistry Consortium
- Engineering and Physical Sciences Research Council [EP/K016288/1] Funding Source: researchfish
The combination of organic and inorganic chemical building blocks to form metal-organic frameworks (MOFs) offers opportunities for producing functional materials suitable for energy generation, storage and conversion. However, such applications rely on robust electron transport and the design of conductive hybrid materials is still in its infancy. Here we apply density functional theory to assess the important structural and compositional factors for forming conducting MOFs. We focus on 1D metal-organic polymers as a model system and assess the choice of organic, inorganic and linking units. The results demonstrate that electronic communication is sensitive to the energy and symmetry of the frontier orbitals associated with the organic and inorganic building blocks and offers guidance on how to optimise electrical conduction in hybrid materials.
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