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往事如风飘去: 金币+77, 翻译EPI+1 2015-10-18 21:51:51
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In order to obtain the electronic structure distribution of chemical compounds, in this paper, the compound electronic structure was simulated using B3LYP unit based on Gaussian Process DFT ( Density Functional Theory ). The optimum spatial configuration of compound and the distribution of compound electron cloud on respectively HOMO and LUMO are shown in the figure below, wherein the HOMO is distributed on iodine substituent, while the LUMO is distributed on 4,5-diazafluorene. It can be seen that sp3-C obstacle the π electron flowing in the while molecule, and the hole and electron have the transmission path of each own.Such charge separation situation indicates that these chemical compounds are of great potential of bipolar transport capacity. |
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