Computational screening of structural and compositional factors for electrically conductive coordination polymers
File(s)
Published version
Author(s)
Tiana, D
Hendon, CH
Walsh, A
Vaid, TP
Type
Journal Article
Abstract
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.
Date Issued
2014-07-28
Date Acceptance
2014-02-14
Citation
Physical Chemistry Chemical Physics, 2014, 16 (28), pp.14463-14472
ISSN
1463-9084
Publisher
Royal Society of Chemistry
Start Page
14463
End Page
14472
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
16
Issue
28
Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
CHEMISTRY, PHYSICAL
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
METAL-ORGANIC FRAMEWORK
GENERALIZED GRADIENT APPROXIMATION
TETRATHIOLATO POLYMERS
OPTICAL-PROPERTIES
II-VI
CHEMISTRY
DESIGN
LIGAND
POLYMORPHS
TRANSITION
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published
Date Publish Online
2014-02-14