中文摘要：

六取代三环喹唑啉分子可以作为液晶半导体材料。使用电子传输的半经典模型和密度泛函理论方法在B3LYP/6-31G＊＊水平上对六取代三环喹唑啉分子的电荷传输性质进行理论研究。结果显示，该分子的正电荷传输速率为负电荷传输速率的30倍。与苯并菲和六氮杂苯并菲比较，该分子更有利于正电荷传输。

英文摘要：

Hexa-substituted tricycloquinazoline molecule has been regarded as liquid crystalline semiconductors. Charge transport properties of hexa-substituted tricycloquinazoline molecule have been investigated theoretically on the basis of semi-classical Marcus theory and density functional theory at B3LYP/6-31G＊＊ level. The results predict that the hole transport rate is 30 times of the electron transport rate for the target molecule. The target molecule is helpful to the transport of positive charge, comparing with triphenylene and hexaazatriphenylene.