连接构型对铬卟啉分子自旋过滤效应的调控

采用第一性原理方法对不同连接构型的铬卟啉分子电子自旋输运性质进行计算分析.结果表明，对角连接构型的铬卟啉分子在0～0.2 V偏压区间范围内的自旋极化率高达95%以上，水平连接构型的导电性能比对角连接高约1个数量级.说明改变铬卟啉分子连接构型，可以改变电子自旋前线分子轨道分布和输运路径，从而实现其自旋过滤效应，对基于不同连接构型的铬卟啉分子器件的电子自旋输运性质进行有效调控.

Regulation of Spin Filtering Effect in Chrome-Porphyrin Molecules Based on Different Connection Configurations

The first principle method has been used to calculate and analyze the electron spin transport properties of chrome-porphyrin molecule with different connection configurations. The results showed that chrome-porphyrin molecules with diagonal connection configuration had more than 95% spin polarization at 0～0.2 V bias voltage, and the conductivity of horizontal connection configuration was one order higher than that of diagonal connection configuration. By changing the connection configuration and then changing the molecular orbital distribution and transport path of the electron spin front, the spin filtering effect can be realized and the electron spin transport properties of chrome-porphyrin molecular devices based on different connection configurations can be effectively regulated.