The Chemical Bonding of Organic-Inorganic in Hybrid Compounds

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The Chemical Bonding of Organic-Inorganic in Hybrid Compounds Yadong Dai, Liling Guo, Minjie Hu, Kunyu Shi, Xinmin Min, Minhe Cao, Hanxing Liu* State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China 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. INTRODUCTION An organic-inorganic hybrid compound is a significant kind of material, because it offers the possibility of combining useful properties of both organic and inorganic components within a single molecular composite. Its unique electrical and optical properties have attracted much attention. Some experiments focused on the synthesis method of material [1, 2] and some were about the research of special properties [3, 4]. As we know, various optical and electrical properties of material relate to its electronic structure, so calculation of the electronic structure could show the essential special properties of this kind of material. In this article, we set a model for (C4H9NH3)2PbI4, which is one of the simplest structure in this class of hybrid compound, to obtain the electronic structure. DV—Xα method was employed to calculate the electronic structure of the models, the orbital charge, bond order, Fermi energy and density of state of the molecule. CALCULATION METHOD AND CLUSTER MODEL DV—Xα is a method based on first principle and quantum chemistry, and has been widely employed in the calculation of a molecular cluster’s electronic structure [5]. In our study, we froze the core atomic orbitals and only left the lead’s 6s6p, iodine’s 5s5p, nitrogen’s 2s2p, carbon’s 2s2p and hydrogen’s 1s orbitals to form the compound’s bonding and antibonding orbitals. Each inorganic sheet is formed by corner-sharing metal halide octahedra which are sandwiched by two organic sheets in this hybrid compound. Our model was idealized because the metal halide octahedron we constructed is not distorted as has been previously reported [6]. all the bond angles in the octahedron are 90°, all the bond lengths between adjoining lead and iodine are the same. The idealization can make our calculation easy and accurate. (The detailed data of the model are listed in table )

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Figure 1. The calculation model of the hybrid compound. The dashed line signifies the direction of C2. We analyzed the symmetry of the molecule’s model (Figure 1), a

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