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Abstract
The structure optimization and frequency calculation of hexaazatriphenylene, triphenylene and their derivatives were carried out at the level of B3LYP/6-31G**, and the most stable configurations were obtained. On the basis of the most stable geometries, the relationships of the total energy with rotation degrees between the dimers were studied, and the lowest energy point was obtained. Based on the semi-classical model of the charge transport, our results predict that hexaazatriphenylene molecules have the largest positive charge transport rate and the smallest negative charge transport rate. Introduction of SH, OH, OR and F groups make the positive charge transport to increase, and the negative charge transport to decrease. The length of alkoxy group has little effect on charge transport properties.
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