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The Chemical Bonding of Organic-Inorganic in Hybrid Compounds

  • Yadong Dai (a1), Liling Guo (a1), Minjie Hu (a1), Kunyu Shi (a1), Xinmin Min (a1), Minhe Cao (a1) and Hanxing Liu (a1)...


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.



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