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Probing the Chemical Bonding and Electron Structure of the Benzoate model for Fe-MoF-5

Published online by Cambridge University Press:  03 July 2013

Jun Zhang ,
Xiaohong Zheng ,
Chunsheng Liu  and
Zhi Zeng
Jun Zhang
Affiliation:
Key Laboratory of Materials Physics, Institute of Solid State Physics, CAS, Hefei 230031, P.R. China Department of Physics, University of Science and Technology of China, Hefei, 230026, China
Xiaohong Zheng
Affiliation:
Key Laboratory of Materials Physics, Institute of Solid State Physics, CAS, Hefei 230031, P.R. China
Chunsheng Liu
Affiliation:
Key Laboratory of Materials Physics, Institute of Solid State Physics, CAS, Hefei 230031, P.R. China
Zhi Zeng*
Affiliation:
Key Laboratory of Materials Physics, Institute of Solid State Physics, CAS, Hefei 230031, P.R. China Department of Physics, University of Science and Technology of China, Hefei, 230026, China Kavli Institute for Theoretical Physics China, CAS, Beijing 100190, China
*
*Email: zzeng@theory.issp.ac.cn
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Abstract

Using first-principles density functional theory, we investigated the chemical bonding and electronic structure of the metal-organic-framework with individual structural element OFe4(CO2Ph)6. The calculations showed that there is no obvious structural difference between OFe4(CO2Ph)6 and OZn4(CO2Ph)6. The analysis of electronic structure and chemical bonding reveals that the Fe-O has mainly ionic interaction and partial covalent interaction while O-C, H-C and C-C exhibit mainly covalent interactions. The finding in this paper may shed light on the synthesis of MOF-5 materials with other metal centers.

Keywords

electronic structureenergy storagesimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1548: Symposium N – Nanomaterials in the Subnanometer-Size Range , 2013 , mrss13-1548-n01-07
Copyright
Copyright © Materials Research Society 2013 

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References

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