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The Chemical Bonding of Organic-Inorganic in Hybrid Compounds

Published online by Cambridge University Press:  01 February 2011

Yadong Dai ,
Liling Guo ,
Minjie Hu ,
Kunyu Shi ,
Xinmin Min ,
Minhe Cao  and
Hanxing Liu
Yadong Dai
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
Liling Guo
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
Minjie Hu
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
Kunyu Shi
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
Xinmin Min
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
Minhe Cao
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
Hanxing Liu
Affiliation:
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
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Abstract

As has been discussed, research on the electronic structure between organic and inorganic atoms in hybrid compounds has become important. In our study, DV—Xα method was employed to calculate the electronic structure of the hybrid compound. The information obtained from the calculation included orbit charge, bonding order, Fermi energy, density of the state, etc. The influence of organic and inorganic parts on the energy band structure of the hybrid compound was discussed based on the calculation results of Fermi energy and density of state. The chemical bonding between organic and inorganic parts in the hybrid compound was also analyzed in detail according to the orbital charges and bond orders.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 848: Symposium FF – Solid-State Chemistry of Inorganic Materials V , 2004 , FF9.31
Copyright
Copyright © Materials Research Society 2005

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References

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