Coronene-based metal–organic framework: a theoretical exploration

文献信息

发布日期 2016-08-17

DOI 10.1039/C6CP05495A

影响因子 3.676

作者

Chandrima Chakravarty, Bikash Mandal, Pranab Sarkar

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摘要

With the help of first-principle calculations we have proposed a new 2D metal–organic framework (MOF) consisting of a –NH substituted coronene molecule and transition metals. Our study reveals that formation of such crystals is exothermic in nature, i.e. it is an energetically favourable process. The mode of magnetic coupling between the local magnetic moments and hence the overall magnetic moment of the MOF can be tuned by changing the transition metal. Not only the magnetic properties, but also the electronic structure of the MOF can be regulated from half-metal to spin-semiconductor to semimetallic–semiconductor by altering the metal center from Cr to Mn to Fe/Co. Our study also indicates that the change in the ligand structure and its anchoring group is also very effective in tuning the electronic properties of MOFs. The study of transport properties reveals that the half-metallic crystal possesses the maximum value of the spin-filtering efficiency, i.e. 100%.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.